SIMILAR PATTERNS OF AMINO ACIDS FOR 2QR2_B_VK3B235_1

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1aog TRYPANOTHIONE
REDUCTASE

(Trypanosoma
cruzi) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		4 PHE A 123
PHE A 115
GLY A  14
GLY A  17
 None
None
FAD  A 492 (-3.3A)
None
 0.92A 2qr2A-1aogA:
0.0
2qr2B-1aogA:
4.1		 2qr2A-1aogA:
19.03
2qr2B-1aogA:
19.03
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1bft NUCLEAR FACTOR
NF-KAPPA-B P65

(Mus musculus) 		PF16179
(RHD_dimer) 		4 PHE A 228
TRP A 233
GLY A 208
GLY A 209
 None
 1.01A 2qr2A-1bftA:
0.0
2qr2B-1bftA:
0.0		 2qr2A-1bftA:
18.94
2qr2B-1bftA:
18.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1bw0 PROTEIN (TYROSINE
AMINOTRANSFERASE)

(Trypanosoma
cruzi) 		PF00155
(Aminotran_1_2) 		4 PHE A 233
PHE A  92
GLY A 249
GLY A 250
 None
 1.01A 2qr2A-1bw0A:
3.2
2qr2B-1bw0A:
3.2		 2qr2A-1bw0A:
20.38
2qr2B-1bw0A:
20.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1cyn PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE
B

(Homo sapiens) 		PF00160
(Pro_isomerase) 		4 PHE A  30
PHE A  44
GLY A  72
GLY A  73
 None
 0.86A 2qr2A-1cynA:
undetectable
2qr2B-1cynA:
0.0		 2qr2A-1cynA:
23.21
2qr2B-1cynA:
23.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1e0t PYRUVATE KINASE

(Escherichia
coli) 		PF00224
(PK)
PF02887
(PK_C) 		4 PHE A 188
GLY A 381
GLY A 380
ASN A 402
 None
SO4  A 701 (-3.7A)
SO4  A 701 (-3.2A)
None
 0.87A 2qr2A-1e0tA:
1.5
2qr2B-1e0tA:
1.3		 2qr2A-1e0tA:
19.70
2qr2B-1e0tA:
19.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1h39 SQUALENE--HOPENE
CYCLASE

(Alicyclobacillus
acidocaldarius) 		PF13243
(SQHop_cyclase_C)
PF13249
(SQHop_cyclase_N) 		4 PHE A 456
TRP A 465
GLY A 415
GLY A 416
 None
 0.91A 2qr2A-1h39A:
0.0
2qr2B-1h39A:
0.0		 2qr2A-1h39A:
16.29
2qr2B-1h39A:
16.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ist CYCLOPHILIN A

(Saccharomyces
cerevisiae) 		PF00160
(Pro_isomerase) 		4 PHE A  20
PHE A  34
GLY A  62
GLY A  63
 None
 0.88A 2qr2A-1istA:
undetectable
2qr2B-1istA:
undetectable		 2qr2A-1istA:
22.07
2qr2B-1istA:
22.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1mfa IGG1-LAMBDA SE155-4
FAB (HEAVY CHAIN)
IGG1-LAMBDA SE155-4
FAB (LIGHT CHAIN)

(Mus musculus) 		PF07686
(V-set) 		4 PHE H 309
TRP L  93
GLY H 350
GLY H 349
 ABE  H 503 ( 4.3A)
ABE  H 503 (-3.6A)
None
None
 0.90A 2qr2A-1mfaH:
0.0
2qr2B-1mfaH:
undetectable		 2qr2A-1mfaH:
20.79
2qr2B-1mfaH:
20.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1mo8 SODIUM/POTASSIUM-TRA
NSPORTING ATPASE
ALPHA-1

(Rattus
norvegicus) 		PF13246
(Cation_ATPase) 		4 PHE A 538
TRP A 392
GLY A 546
GLY A 547
 None
 1.01A 2qr2A-1mo8A:
undetectable
2qr2B-1mo8A:
undetectable		 2qr2A-1mo8A:
24.18
2qr2B-1mo8A:
24.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ose PORCINE
ALPHA-AMYLASE

(Sus scrofa) 		PF00128
(Alpha-amylase)
PF02806
(Alpha-amylase_C) 		4 PHE A 231
PHE A 229
GLY A  39
GLY A  38
 None
PCA  A   1 ( 4.4A)
None
None
 0.83A 2qr2A-1oseA:
undetectable
2qr2B-1oseA:
undetectable		 2qr2A-1oseA:
18.53
2qr2B-1oseA:
18.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1p49 STERYL-SULFATASE

(Homo sapiens) 		PF00884
(Sulfatase)
PF14707
(Sulfatase_C) 		4 PHE A 473
GLY A 374
GLY A 375
ASN A 370
 None
 0.95A 2qr2A-1p49A:
undetectable
2qr2B-1p49A:
undetectable		 2qr2A-1p49A:
16.88
2qr2B-1p49A:
16.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1qnh PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE

(Plasmodium
falciparum) 		PF00160
(Pro_isomerase) 		4 PHE A  23
PHE A  37
GLY A  71
GLY A  72
 None
 0.86A 2qr2A-1qnhA:
undetectable
2qr2B-1qnhA:
undetectable		 2qr2A-1qnhA:
21.76
2qr2B-1qnhA:
21.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1tkl COPROPORPHYRINOGEN
III OXIDASE

(Saccharomyces
cerevisiae) 		PF01218
(Coprogen_oxidas) 		4 PHE A 212
PHE A 197
GLY A 276
ASN A 270
 None
 0.85A 2qr2A-1tklA:
undetectable
2qr2B-1tklA:
undetectable		 2qr2A-1tklA:
19.94
2qr2B-1tklA:
19.94
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1typ TRYPANOTHIONE
REDUCTASE

(Crithidia
fasciculata) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		4 PHE A 122
PHE A 114
GLY A  13
GLY A  16
 None
None
FAD  A 493 (-3.2A)
None
 0.93A 2qr2A-1typA:
undetectable
2qr2B-1typA:
undetectable		 2qr2A-1typA:
20.51
2qr2B-1typA:
20.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1u8v GAMMA-AMINOBUTYRATE
METABOLISM
DEHYDRATASE/ISOMERAS
E

(Clostridium
aminobutyricum) 		PF03241
(HpaB)
PF11794
(HpaB_N) 		4 PHE A 422
GLY A 390
GLY A 389
ASN A 318
 None
 0.86A 2qr2A-1u8vA:
undetectable
2qr2B-1u8vA:
undetectable		 2qr2A-1u8vA:
19.35
2qr2B-1u8vA:
19.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1v19 2-KETO-3-DEOXYGLUCON
ATE KINASE

(Thermus
thermophilus) 		PF00294
(PfkB) 		4 PHE A  79
PHE A  52
GLY A  33
GLY A  34
 None
 0.99A 2qr2A-1v19A:
4.4
2qr2B-1v19A:
4.3		 2qr2A-1v19A:
25.00
2qr2B-1v19A:
25.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1vjg PUTATIVE LIPASE FROM
THE G-D-S-L FAMILY

(Nostoc sp. PCC
7120) 		PF13472
(Lipase_GDSL_2) 		4 PHE A 191
GLY A  15
GLY A  51
ASN A  49
 None
 0.92A 2qr2A-1vjgA:
4.6
2qr2B-1vjgA:
4.3		 2qr2A-1vjgA:
20.08
2qr2B-1vjgA:
20.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1w85 PYRUVATE
DEHYDROGENASE E1
COMPONENT, ALPHA
SUBUNIT
PYRUVATE
DEHYDROGENASE E1
COMPONENT, BETA
SUBUNIT

(Geobacillus
stearothermophilus) 		PF00676
(E1_dh)
PF02779
(Transket_pyr)
PF02780
(Transketolase_C) 		4 PHE B  53
PHE A 191
GLY B  63
GLY B  61
 PEG  A1369 ( 4.2A)
PEG  A1369 (-4.8A)
None
None
 1.00A 2qr2A-1w85B:
5.1
2qr2B-1w85B:
5.0		 2qr2A-1w85B:
20.18
2qr2B-1w85B:
20.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1xcj GUANIDINOACETATE
N-METHYLTRANSFERASE

(Rattus
norvegicus) 		no annotation 4 PHE A 156
PHE A 201
GLY A 162
GLY A 163
 None
 0.93A 2qr2A-1xcjA:
undetectable
2qr2B-1xcjA:
undetectable		 2qr2A-1xcjA:
21.77
2qr2B-1xcjA:
21.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1yb6 (S)-ACETONE-CYANOHYD
RIN LYASE

(Hevea
brasiliensis) 		PF00561
(Abhydrolase_1) 		4 PHE A 214
PHE A 210
GLY A  83
GLY A  82
 None
 0.96A 2qr2A-1yb6A:
3.7
2qr2B-1yb6A:
3.8		 2qr2A-1yb6A:
22.18
2qr2B-1yb6A:
22.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1z81 CYCLOPHILIN

(Plasmodium
yoelii) 		PF00160
(Pro_isomerase) 		4 PHE A  57
PHE A  59
GLY A 106
GLY A 107
 None
 0.88A 2qr2A-1z81A:
undetectable
2qr2B-1z81A:
undetectable		 2qr2A-1z81A:
20.16
2qr2B-1z81A:
20.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1z81 CYCLOPHILIN

(Plasmodium
yoelii) 		PF00160
(Pro_isomerase) 		4 PHE A  59
PHE A  73
GLY A 106
GLY A 107
 None
 0.91A 2qr2A-1z81A:
undetectable
2qr2B-1z81A:
undetectable		 2qr2A-1z81A:
20.16
2qr2B-1z81A:
20.16
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zr6 GLUCOOLIGOSACCHARIDE
OXIDASE

(Sarocladium
strictum) 		PF01565
(FAD_binding_4)
PF08031
(BBE) 		4 PHE A 198
PHE A 200
GLY A 142
GLY A 143
 None
None
None
FAD  A 501 ( 3.9A)
 0.84A 2qr2A-1zr6A:
undetectable
2qr2B-1zr6A:
undetectable		 2qr2A-1zr6A:
18.90
2qr2B-1zr6A:
18.90
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zvd SMAD UBIQUITINATION
REGULATORY FACTOR 2

(Homo sapiens) 		PF00632
(HECT) 		4 PHE A 508
PHE A 598
GLY A 487
GLY A 604
 None
 1.01A 2qr2A-1zvdA:
undetectable
2qr2B-1zvdA:
undetectable		 2qr2A-1zvdA:
21.28
2qr2B-1zvdA:
21.28
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zy8 DIHYDROLIPOYL
DEHYDROGENASE,
MITOCHONDRIAL

(Homo sapiens) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		4 PHE A 235
PHE A 237
GLY A 187
GLY A 214
 None
 0.99A 2qr2A-1zy8A:
undetectable
2qr2B-1zy8A:
undetectable		 2qr2A-1zy8A:
20.13
2qr2B-1zy8A:
20.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zzg GLUCOSE-6-PHOSPHATE
ISOMERASE

(Thermus
thermophilus) 		PF00342
(PGI) 		4 PHE A  69
PHE A  95
GLY A 203
ASN A  89
 None
 0.94A 2qr2A-1zzgA:
3.7
2qr2B-1zzgA:
3.5		 2qr2A-1zzgA:
20.68
2qr2B-1zzgA:
20.68
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2c3b PPIASE

(Aspergillus
fumigatus) 		PF00160
(Pro_isomerase) 		4 PHE A  25
PHE A  39
GLY A  67
GLY A  68
 None
 0.89A 2qr2A-2c3bA:
undetectable
2qr2B-2c3bA:
undetectable		 2qr2A-2c3bA:
23.47
2qr2B-2c3bA:
23.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2cfe ALLERGEN

(Malassezia
sympodialis) 		PF00160
(Pro_isomerase) 		4 PHE A  20
PHE A  34
GLY A  62
GLY A  63
 None
 0.92A 2qr2A-2cfeA:
undetectable
2qr2B-2cfeA:
undetectable		 2qr2A-2cfeA:
21.24
2qr2B-2cfeA:
21.24
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2d7s RNA-DEPENDENT RNA
POLYMERASE

(Foot-and-mouth
disease virus) 		PF00680
(RdRP_1) 		4 PHE A 257
GLY A 295
GLY A 294
ASN A 280
 None
 0.87A 2qr2A-2d7sA:
undetectable
2qr2B-2d7sA:
undetectable		 2qr2A-2d7sA:
19.46
2qr2B-2d7sA:
19.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2gl5 PUTATIVE DEHYDRATASE
PROTEIN

(Salmonella
enterica) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		4 PHE A  80
TRP A  76
GLY A  90
GLY A  89
 None
 1.00A 2qr2A-2gl5A:
undetectable
2qr2B-2gl5A:
undetectable		 2qr2A-2gl5A:
21.60
2qr2B-2gl5A:
21.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2he9 NK-TUMOR RECOGNITION
PROTEIN

(Homo sapiens) 		PF00160
(Pro_isomerase) 		4 PHE A  25
PHE A  39
GLY A  75
GLY A  76
 None
 0.85A 2qr2A-2he9A:
undetectable
2qr2B-2he9A:
undetectable		 2qr2A-2he9A:
21.05
2qr2B-2he9A:
21.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2hzh LACCASE

(Trametes
ochracea) 		PF00394
(Cu-oxidase)
PF07731
(Cu-oxidase_2)
PF07732
(Cu-oxidase_3) 		4 PHE A 330
PHE A 463
GLY A 393
GLY A 392
 None
CU  A 601 (-4.9A)
None
None
 1.01A 2qr2A-2hzhA:
undetectable
2qr2B-2hzhA:
undetectable		 2qr2A-2hzhA:
16.63
2qr2B-2hzhA:
16.63
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2jty TYPE-1 FIMBRIAL
PROTEIN, A CHAIN

(Escherichia
coli) 		PF00419
(Fimbrial) 		4 PHE A 133
PHE A  73
GLY A 172
GLY A 173
 None
 0.93A 2qr2A-2jtyA:
undetectable
2qr2B-2jtyA:
undetectable		 2qr2A-2jtyA:
24.88
2qr2B-2jtyA:
24.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2qa1 POLYKETIDE OXYGENASE
PGAE

(Streptomyces
sp. PGA64) 		PF01494
(FAD_binding_3) 		4 PHE A  81
GLY A 284
GLY A 285
ASN A 289
 None
EDO  A 602 (-3.3A)
FAD  A 500 ( 3.2A)
FAD  A 500 (-3.5A)
 0.87A 2qr2A-2qa1A:
undetectable
2qr2B-2qa1A:
undetectable		 2qr2A-2qa1A:
18.64
2qr2B-2qa1A:
18.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2qa2 POLYKETIDE OXYGENASE
CABE

(Streptomyces) 		PF01494
(FAD_binding_3) 		4 PHE A  81
GLY A 284
GLY A 285
ASN A 289
 None
None
FAD  A 500 (-3.1A)
FAD  A 500 (-3.6A)
 0.80A 2qr2A-2qa2A:
undetectable
2qr2B-2qa2A:
undetectable		 2qr2A-2qa2A:
18.44
2qr2B-2qa2A:
18.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2vsa MOSQUITOCIDAL TOXIN

(Lysinibacillus
sphaericus) 		PF05588
(Botulinum_HA-17)
PF14200
(RicinB_lectin_2) 		4 PHE A 566
GLY A 570
GLY A 571
ASN A 573
 None
 1.01A 2qr2A-2vsaA:
undetectable
2qr2B-2vsaA:
undetectable		 2qr2A-2vsaA:
13.25
2qr2B-2vsaA:
13.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2wba TRYPANOTHIONE
REDUCTASE

(Trypanosoma
brucei) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		4 PHE A 122
PHE A 114
GLY A  13
GLY A  16
 None
None
FAD  A1491 (-3.3A)
None
 0.91A 2qr2A-2wbaA:
undetectable
2qr2B-2wbaA:
undetectable		 2qr2A-2wbaA:
18.67
2qr2B-2wbaA:
18.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2wfi PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE
G

(Homo sapiens) 		PF00160
(Pro_isomerase) 		4 PHE A  26
PHE A  40
GLY A  76
GLY A  77
 None
None
OCS  A  63 ( 4.5A)
OCS  A  63 ( 3.2A)
 0.80A 2qr2A-2wfiA:
undetectable
2qr2B-2wfiA:
undetectable		 2qr2A-2wfiA:
24.57
2qr2B-2wfiA:
24.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2x25 PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE
A

(Homo sapiens) 		PF00160
(Pro_isomerase) 		4 PHE B  22
PHE B  36
GLY B  64
GLY B  65
 None
 0.90A 2qr2A-2x25B:
undetectable
2qr2B-2x25B:
undetectable		 2qr2A-2x25B:
22.71
2qr2B-2x25B:
22.71
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2x50 TRYPANOTHIONE
REDUCTASE

(Leishmania
infantum) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		4 PHE A 122
PHE A 114
GLY A  13
GLY A  16
 None
None
FAD  A1487 (-3.1A)
None
 0.83A 2qr2A-2x50A:
undetectable
2qr2B-2x50A:
undetectable		 2qr2A-2x50A:
19.83
2qr2B-2x50A:
19.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3a3c MALTOSE-BINDING
PERIPLASMIC PROTEIN,
LINKER,
MITOCHONDRIAL
INTERMEMBRANE SPACE
IMPORT AND ASSEMBLY
PROTEIN 40

(Escherichia
coli;
Saccharomyces
cerevisiae;
synthetic
construct) 		PF06747
(CHCH)
PF13416
(SBP_bac_8) 		4 PHE A 415
PHE A 411
TRP A 394
GLY A 400
 None
 1.00A 2qr2A-3a3cA:
undetectable
2qr2B-3a3cA:
undetectable		 2qr2A-3a3cA:
20.14
2qr2B-3a3cA:
20.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3dc6 SUPEROXIDE DISMUTASE
[MN] 1

(Caenorhabditis
elegans) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 PHE A 155
TRP A 180
GLY A  85
GLY A  86
 None
 0.83A 2qr2A-3dc6A:
undetectable
2qr2B-3dc6A:
undetectable		 2qr2A-3dc6A:
22.35
2qr2B-3dc6A:
22.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3e8j COPROPORPHYRINOGEN
III OXIDASE

(Leishmania
naiffi) 		PF01218
(Coprogen_oxidas) 		4 PHE A 187
PHE A 172
GLY A 251
ASN A 245
 None
None
None
ACT  A 302 (-3.1A)
 0.93A 2qr2A-3e8jA:
undetectable
2qr2B-3e8jA:
undetectable		 2qr2A-3e8jA:
22.57
2qr2B-3e8jA:
22.57
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3e8t TAKEOUT-LIKE PROTEIN
1

(Epiphyas
postvittana) 		PF06585
(JHBP) 		4 PHE A 189
PHE A  49
GLY A 101
GLY A 100
 None
 0.87A 2qr2A-3e8tA:
undetectable
2qr2B-3e8tA:
undetectable		 2qr2A-3e8tA:
25.97
2qr2B-3e8tA:
25.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3fcy XYLAN ESTERASE 1

(Thermoanaerobacterium
saccharolyticum) 		PF05448
(AXE1) 		4 PHE A 151
PHE A 155
GLY A 184
GLY A 185
 None
 0.82A 2qr2A-3fcyA:
2.4
2qr2B-3fcyA:
3.1		 2qr2A-3fcyA:
20.11
2qr2B-3fcyA:
20.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3h1q ETHANOLAMINE
UTILIZATION PROTEIN
EUTJ

(Carboxydothermus
hydrogenoformans) 		PF14450
(FtsA) 		4 PHE A 243
PHE A 239
GLY A 167
GLY A 168
 None
None
None
ATP  A 301 (-3.4A)
 1.00A 2qr2A-3h1qA:
undetectable
2qr2B-3h1qA:
undetectable		 2qr2A-3h1qA:
20.98
2qr2B-3h1qA:
20.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3k7x LIN0763 PROTEIN

(Listeria
innocua) 		PF03663
(Glyco_hydro_76) 		4 PHE A 211
PHE A 267
GLY A 261
GLY A 262
 None
 0.99A 2qr2A-3k7xA:
undetectable
2qr2B-3k7xA:
undetectable		 2qr2A-3k7xA:
20.33
2qr2B-3k7xA:
20.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3m0o MONOMERIC SARCOSINE
OXIDASE

(Bacillus sp.
B-0618) 		PF01266
(DAO) 		4 PHE A 325
PHE A 342
GLY A 352
GLY A 354
 None
FAD  A 400 (-4.8A)
None
None
 0.97A 2qr2A-3m0oA:
undetectable
2qr2B-3m0oA:
2.3		 2qr2A-3m0oA:
23.12
2qr2B-3m0oA:
23.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3o7t CYCLOPHILIN A

(Moniliophthora
perniciosa) 		PF00160
(Pro_isomerase) 		4 PHE A  20
PHE A  34
GLY A  62
GLY A  63
 None
 0.91A 2qr2A-3o7tA:
undetectable
2qr2B-3o7tA:
undetectable		 2qr2A-3o7tA:
24.14
2qr2B-3o7tA:
24.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ob8 BETA-GALACTOSIDASE

(Kluyveromyces
lactis) 		PF00703
(Glyco_hydro_2)
PF02836
(Glyco_hydro_2_C)
PF02837
(Glyco_hydro_2_N)
PF02929
(Bgal_small_N) 		4 PHE A 893
PHE A 962
GLY A 901
GLY A 899
 None
 1.00A 2qr2A-3ob8A:
undetectable
2qr2B-3ob8A:
undetectable		 2qr2A-3ob8A:
13.30
2qr2B-3ob8A:
13.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pvc TRNA
5-METHYLAMINOMETHYL-
2-THIOURIDINE
BIOSYNTHESIS
BIFUNCTIONAL PROTEIN
MNMC

(Yersinia pestis) 		PF01266
(DAO)
PF05430
(Methyltransf_30) 		4 PHE A 326
PHE A 325
GLY A 626
GLY A 625
 None
None
None
FAD  A 690 ( 4.5A)
 0.85A 2qr2A-3pvcA:
undetectable
2qr2B-3pvcA:
undetectable		 2qr2A-3pvcA:
16.10
2qr2B-3pvcA:
16.10
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3s3r CATHEPSIN B-LIKE
PEPTIDASE (C01
FAMILY)

(Schistosoma
mansoni) 		PF00112
(Peptidase_C1) 		4 PHE A 251
TRP A 292
GLY A 269
GLY A 268
 None
0IW  A 324 (-4.5A)
0IW  A 324 (-3.7A)
None
 1.02A 2qr2A-3s3rA:
undetectable
2qr2B-3s3rA:
undetectable		 2qr2A-3s3rA:
21.45
2qr2B-3s3rA:
21.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3te7 RIBOSYLDIHYDRONICOTI
NAMIDE DEHYDROGENASE
[QUINONE]

(Homo sapiens) 		PF02525
(Flavodoxin_2) 		4 TRP A 105
GLY A 149
GLY A 150
ASN A 161
 FAD  A 232 ( 4.3A)
FAD  A 232 (-3.6A)
FAD  A 232 (-3.6A)
None
 0.18A 2qr2A-3te7A:
38.6
2qr2B-3te7A:
39.0		 2qr2A-3te7A:
100.00
2qr2B-3te7A:
100.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vot L-AMINO ACID LIGASE,
BL00235

(Bacillus
licheniformis) 		PF13535
(ATP-grasp_4) 		4 PHE A 368
PHE A 370
GLY A 295
GLY A 293
 None
 1.01A 2qr2A-3votA:
undetectable
2qr2B-3votA:
undetectable		 2qr2A-3votA:
20.38
2qr2B-3votA:
20.38
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vvd AMINO ACID ABC
TRANSPORTER, BINDING
PROTEIN

(Thermus
thermophilus) 		PF00497
(SBP_bac_3) 		4 PHE A  25
PHE A  22
GLY A  99
GLY A 100
 None
ORN  A 300 ( 3.7A)
None
None
 1.00A 2qr2A-3vvdA:
undetectable
2qr2B-3vvdA:
undetectable		 2qr2A-3vvdA:
24.73
2qr2B-3vvdA:
24.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3wct A1 GLOBIN CHAIN OF
GIANT V2 HEMOGLOBIN

(Lamellibrachia
satsuma) 		PF00042
(Globin) 		4 PHE A  27
TRP A  14
GLY A 116
GLY A 117
 None
 0.99A 2qr2A-3wctA:
undetectable
2qr2B-3wctA:
undetectable		 2qr2A-3wctA:
22.12
2qr2B-3wctA:
22.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ap5 GDP-FUCOSE PROTEIN
O-FUCOSYLTRANSFERASE
2

(Homo sapiens) 		PF10250
(O-FucT) 		4 PHE A 108
TRP A 104
GLY A 365
GLY A 366
 None
None
CL  A1432 (-4.2A)
None
 0.95A 2qr2A-4ap5A:
undetectable
2qr2B-4ap5A:
undetectable		 2qr2A-4ap5A:
20.19
2qr2B-4ap5A:
20.19
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4arc LEUCINE--TRNA LIGASE

(Escherichia
coli) 		PF00133
(tRNA-synt_1)
PF08264
(Anticodon_1)
PF13603
(tRNA-synt_1_2) 		4 PHE A 541
TRP A 212
GLY A 529
GLY A 530
 None
 0.97A 2qr2A-4arcA:
2.4
2qr2B-4arcA:
2.7		 2qr2A-4arcA:
13.97
2qr2B-4arcA:
13.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4doi CHALCONE--FLAVONONE
ISOMERASE 1

(Arabidopsis
thaliana) 		PF02431
(Chalcone) 		4 PHE A  91
PHE A  92
GLY A  42
GLY A  43
 None
 0.61A 2qr2A-4doiA:
undetectable
2qr2B-4doiA:
undetectable		 2qr2A-4doiA:
25.55
2qr2B-4doiA:
25.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4eyv PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE

(Serendipita
indica) 		PF00160
(Pro_isomerase) 		4 PHE A  22
PHE A  36
GLY A  64
GLY A  65
 None
None
NA  A 203 ( 3.7A)
NA  A 203 (-4.2A)
 0.90A 2qr2A-4eyvA:
undetectable
2qr2B-4eyvA:
undetectable		 2qr2A-4eyvA:
22.88
2qr2B-4eyvA:
22.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4gi5 QUINONE REDUCTASE

(Klebsiella
pneumoniae) 		PF02525
(Flavodoxin_2) 		4 TRP A 102
GLY A 154
GLY A 155
ASN A 166
 FAD  A 301 (-4.1A)
FAD  A 301 (-3.6A)
FAD  A 301 (-3.5A)
None
 0.34A 2qr2A-4gi5A:
30.2
2qr2B-4gi5A:
30.1		 2qr2A-4gi5A:
37.73
2qr2B-4gi5A:
37.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4gl3 PUTATIVE
GLUCOAMYLASE

(Bacteroides
uniformis) 		PF10091
(Glycoamylase) 		4 PHE A 191
PHE A 192
TRP A 209
GLY A 146
 None
 0.87A 2qr2A-4gl3A:
undetectable
2qr2B-4gl3A:
undetectable		 2qr2A-4gl3A:
18.31
2qr2B-4gl3A:
18.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4gl3 PUTATIVE
GLUCOAMYLASE

(Bacteroides
uniformis) 		PF10091
(Glycoamylase) 		4 PHE A 191
PHE A 192
TRP A 209
GLY A 146
 None
 0.96A 2qr2A-4gl3A:
undetectable
2qr2B-4gl3A:
undetectable		 2qr2A-4gl3A:
18.31
2qr2B-4gl3A:
18.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4i05 CATHEPSIN B-LIKE
PEPTIDASE (C01
FAMILY)

(Schistosoma
mansoni) 		PF00112
(Peptidase_C1) 		4 PHE A 251
TRP A 292
GLY A 269
GLY A 268
 None
 0.99A 2qr2A-4i05A:
undetectable
2qr2B-4i05A:
undetectable		 2qr2A-4i05A:
19.80
2qr2B-4i05A:
19.80
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ivi CARBOXYLESTERASE

(uncultured
bacterium) 		PF00144
(Beta-lactamase) 		4 PHE A 190
GLY A 295
GLY A 294
ASN A 196
 None
 0.89A 2qr2A-4iviA:
undetectable
2qr2B-4iviA:
undetectable		 2qr2A-4iviA:
22.14
2qr2B-4iviA:
22.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ix8 TYROSINE
AMINOTRANSFERASE

(Leishmania
infantum) 		PF00155
(Aminotran_1_2) 		4 PHE A 266
PHE A 129
GLY A 282
GLY A 283
 None
 0.87A 2qr2A-4ix8A:
undetectable
2qr2B-4ix8A:
2.3		 2qr2A-4ix8A:
18.49
2qr2B-4ix8A:
18.49
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4iyo CYSTATHIONINE
GAMMA-LYASE-LIKE
PROTEIN, LYS201A
MODIFIED

(Xanthomonas
oryzae) 		PF01053
(Cys_Met_Meta_PP) 		4 PHE B 131
PHE B 133
GLY B 114
GLY B 113
 None
 0.99A 2qr2A-4iyoB:
undetectable
2qr2B-4iyoB:
2.2		 2qr2A-4iyoB:
20.78
2qr2B-4iyoB:
20.78
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4k5r OXYGENASE

(Streptomyces
argillaceus) 		PF01494
(FAD_binding_3) 		4 PHE A  95
GLY A 301
GLY A 302
ASN A 306
 None
None
FAD  A 601 (-3.4A)
FAD  A 601 (-3.6A)
 0.95A 2qr2A-4k5rA:
undetectable
2qr2B-4k5rA:
undetectable		 2qr2A-4k5rA:
20.36
2qr2B-4k5rA:
20.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ns1 PURINE NUCLEOSIDE
PHOSPHORYLASE

(Porphyromonas
gingivalis) 		PF01048
(PNP_UDP_1) 		4 PHE A 255
GLY A 132
GLY A 131
ASN A 261
 GOL  A 304 (-4.8A)
None
DA  A 301 (-3.4A)
DA  A 301 ( 4.8A)
 0.98A 2qr2A-4ns1A:
2.3
2qr2B-4ns1A:
undetectable		 2qr2A-4ns1A:
20.85
2qr2B-4ns1A:
20.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4pdx PUTATIVE
ALKYL/ARYL-SULFATASE
YJCS

(Escherichia
coli) 		PF00753
(Lactamase_B)
PF14863
(Alkyl_sulf_dimr)
PF14864
(Alkyl_sulf_C) 		4 PHE A  92
TRP A 107
GLY A 249
GLY A 251
 None
 0.92A 2qr2A-4pdxA:
undetectable
2qr2B-4pdxA:
undetectable		 2qr2A-4pdxA:
16.41
2qr2B-4pdxA:
16.41
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4pvg TYROSINE-PROTEIN
PHOSPHATASE
NON-RECEPTOR TYPE 11

(Homo sapiens) 		PF00102
(Y_phosphatase) 		4 PHE A 469
TRP A 423
GLY A 434
GLY A 433
 None
 0.90A 2qr2A-4pvgA:
undetectable
2qr2B-4pvgA:
undetectable		 2qr2A-4pvgA:
20.59
2qr2B-4pvgA:
20.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4q2c CRISPR-ASSOCIATED
HELICASE CAS3

(Thermobaculum
terrenum) 		PF00271
(Helicase_C) 		4 PHE A 154
TRP A  90
GLY A  96
GLY A  97
 None
 0.97A 2qr2A-4q2cA:
undetectable
2qr2B-4q2cA:
undetectable		 2qr2A-4q2cA:
11.97
2qr2B-4q2cA:
11.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4r2f EXTRACELLULAR
SOLUTE-BINDING
PROTEIN FAMILY 1

(Pseudarthrobacter
chlorophenolicus) 		PF01547
(SBP_bac_1) 		4 PHE A 124
GLY A 117
GLY A 118
ASN A 329
 None
LB2  A 501 (-3.1A)
LB2  A 501 (-3.3A)
None
 0.97A 2qr2A-4r2fA:
undetectable
2qr2B-4r2fA:
undetectable		 2qr2A-4r2fA:
20.79
2qr2B-4r2fA:
20.79
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4rsi STRUCTURAL
MAINTENANCE OF
CHROMOSOMES PROTEIN
2

(Saccharomyces
cerevisiae) 		PF06470
(SMC_hinge) 		4 PHE A 624
GLY A 549
GLY A 550
ASN A 554
 None
 0.73A 2qr2A-4rsiA:
undetectable
2qr2B-4rsiA:
undetectable		 2qr2A-4rsiA:
19.46
2qr2B-4rsiA:
19.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ru4 TAIL SPIKE PROTEIN
GP49

(Pseudomonas
virus LKA1) 		PF13229
(Beta_helix) 		4 PHE A 589
TRP A 518
GLY A 573
GLY A 574
 None
 0.81A 2qr2A-4ru4A:
undetectable
2qr2B-4ru4A:
undetectable		 2qr2A-4ru4A:
16.33
2qr2B-4ru4A:
16.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4uzj NOTUM

(Drosophila
melanogaster) 		PF03283
(PAE) 		4 PHE A 273
TRP A 127
GLY A 239
GLY A 240
 None
 0.96A 2qr2A-4uzjA:
3.2
2qr2B-4uzjA:
undetectable		 2qr2A-4uzjA:
20.70
2qr2B-4uzjA:
20.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4uzj NOTUM

(Drosophila
melanogaster) 		PF03283
(PAE) 		4 PHE A 273
TRP A 127
GLY A 239
GLY A 242
 None
 0.86A 2qr2A-4uzjA:
3.2
2qr2B-4uzjA:
undetectable		 2qr2A-4uzjA:
20.70
2qr2B-4uzjA:
20.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4wh0 PUTATIVE HYDROLASE

(Pseudomonas
aeruginosa) 		PF00857
(Isochorismatase) 		4 PHE A 166
GLY A 188
GLY A 189
ASN A  38
 None
 0.85A 2qr2A-4wh0A:
undetectable
2qr2B-4wh0A:
4.2		 2qr2A-4wh0A:
21.17
2qr2B-4wh0A:
21.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4x9q SUPEROXIDE DISMUTASE
[MN] 2,
MITOCHONDRIAL

(Caenorhabditis
elegans) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 PHE A 152
TRP A 177
GLY A  85
GLY A  86
 None
 0.97A 2qr2A-4x9qA:
undetectable
2qr2B-4x9qA:
undetectable		 2qr2A-4x9qA:
22.05
2qr2B-4x9qA:
22.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4z4l CELLOBIOSE
2-EPIMERASE

(Caldicellulosiruptor
saccharolyticus) 		PF07221
(GlcNAc_2-epim) 		4 PHE A  78
GLY A  31
GLY A  32
ASN A  54
 None
 0.95A 2qr2A-4z4lA:
undetectable
2qr2B-4z4lA:
undetectable		 2qr2A-4z4lA:
20.39
2qr2B-4z4lA:
20.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5aa5 NIFE-HYDROGENASE
LARGE SUBUNIT, HOFG

(Cupriavidus
necator) 		PF00374
(NiFeSe_Hases) 		4 TRP C 272
GLY C 394
GLY C 393
ASN C 527
 None
 0.97A 2qr2A-5aa5C:
undetectable
2qr2B-5aa5C:
undetectable		 2qr2A-5aa5C:
18.51
2qr2B-5aa5C:
18.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5dmy BETA-GALACTOSIDASE

(Bifidobacterium
bifidum) 		PF00703
(Glyco_hydro_2)
PF02836
(Glyco_hydro_2_C)
PF02837
(Glyco_hydro_2_N)
PF16355
(DUF4982) 		4 PHE A 459
TRP A 387
GLY A 451
ASN A 484
 None
 1.01A 2qr2A-5dmyA:
undetectable
2qr2B-5dmyA:
undetectable		 2qr2A-5dmyA:
15.27
2qr2B-5dmyA:
15.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eo6 COPROPORPHYRINOGEN
OXIDASE

(Acinetobacter
baumannii) 		PF01218
(Coprogen_oxidas) 		4 PHE A 195
PHE A 180
GLY A 259
ASN A 253
 None
None
None
ACT  A 400 (-3.1A)
 0.86A 2qr2A-5eo6A:
undetectable
2qr2B-5eo6A:
undetectable		 2qr2A-5eo6A:
20.12
2qr2B-5eo6A:
20.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5h2a KLLA0C04147P

(Kluyveromyces
lactis) 		PF00023
(Ank) 		4 PHE A 163
PHE A 167
GLY A 221
GLY A 222
 None
 1.01A 2qr2A-5h2aA:
undetectable
2qr2B-5h2aA:
undetectable		 2qr2A-5h2aA:
23.00
2qr2B-5h2aA:
23.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ipw OLIGOPEPTIDE ABC
TRANSPORTER,
PERIPLASMIC
OLIGOPEPTIDE-BINDING
PROTEIN, PUTATIVE

(Thermotoga
maritima) 		PF00496
(SBP_bac_5) 		4 PHE A 195
PHE A 204
GLY A 212
GLY A 211
 None
 1.00A 2qr2A-5ipwA:
undetectable
2qr2B-5ipwA:
undetectable		 2qr2A-5ipwA:
16.75
2qr2B-5ipwA:
16.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5l6f FAD LINKED
OXIDASE-LIKE PROTEIN

(Thermothelomyces
thermophila) 		PF01565
(FAD_binding_4)
PF08031
(BBE) 		4 PHE A 223
PHE A 225
GLY A 167
GLY A 168
 None
None
None
FAD  A 501 (-3.5A)
 0.86A 2qr2A-5l6fA:
undetectable
2qr2B-5l6fA:
undetectable		 2qr2A-5l6fA:
19.08
2qr2B-5l6fA:
19.08
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5mqm GLYCOSYL HYDROLASES
FAMILY 2, SUGAR
BINDING DOMAIN

(Bacteroides
thetaiotaomicron) 		PF17132
(Glyco_hydro_106) 		4 PHE A 650
TRP A 657
GLY A  73
GLY A  74
 None
 0.85A 2qr2A-5mqmA:
undetectable
2qr2B-5mqmA:
undetectable		 2qr2A-5mqmA:
12.07
2qr2B-5mqmA:
12.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5tr1 CHLORIDE CHANNEL
PROTEIN

(Bos taurus) 		PF00654
(Voltage_CLC) 		4 PHE A 222
PHE A 213
GLY A 424
GLY A 164
 None
 0.95A 2qr2A-5tr1A:
undetectable
2qr2B-5tr1A:
undetectable		 2qr2A-5tr1A:
16.67
2qr2B-5tr1A:
16.67
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5vei SORBIN AND SH3
DOMAIN-CONTAINING
PROTEIN 2

(Homo sapiens) 		PF00018
(SH3_1) 		4 PHE A 874
PHE A 884
GLY A 910
GLY A 903
 UNX  A1001 ( 4.6A)
None
None
None
 0.97A 2qr2A-5veiA:
undetectable
2qr2B-5veiA:
undetectable		 2qr2A-5veiA:
17.33
2qr2B-5veiA:
17.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5wmm NRPS

(Micromonospora
sp. ML1) 		no annotation 4 PHE A  39
TRP A 220
GLY A 227
GLY A 226
 None
 1.01A 2qr2A-5wmmA:
undetectable
2qr2B-5wmmA:
undetectable		 2qr2A-5wmmA:
15.14
2qr2B-5wmmA:
15.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5wp4 PHOSPHOETHANOLAMINE
N-METHYLTRANSFERASE
1

(Arabidopsis
thaliana) 		no annotation 4 PHE A 372
PHE A 423
GLY A 378
GLY A 379
 None
 1.01A 2qr2A-5wp4A:
undetectable
2qr2B-5wp4A:
undetectable		 2qr2A-5wp4A:
20.14
2qr2B-5wp4A:
20.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5xvn CRISPR-ASSOCIATED
ENDONUCLEASE CAS1

(Enterococcus
faecalis) 		PF01867
(Cas_Cas1) 		4 PHE A 156
PHE A 164
GLY A 175
ASN A 170
 None
 0.89A 2qr2A-5xvnA:
undetectable
2qr2B-5xvnA:
undetectable		 2qr2A-5xvnA:
22.11
2qr2B-5xvnA:
22.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5yba PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE

(Trichomonas
vaginalis) 		no annotation 4 PHE A  23
PHE A  37
GLY A  72
GLY A  73
 None
 0.87A 2qr2A-5ybaA:
undetectable
2qr2B-5ybaA:
undetectable		 2qr2A-5ybaA:
undetectable
2qr2B-5ybaA:
undetectable
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6b2w PUTATIVE
PEPTIDYL-ARGININE
DEIMINASE FAMILY
PROTEIN

(Campylobacter
jejuni) 		no annotation 4 PHE A 178
PHE A 143
GLY A 138
GLY A 139
 None
 0.95A 2qr2A-6b2wA:
undetectable
2qr2B-6b2wA:
undetectable		 2qr2A-6b2wA:
17.39
2qr2B-6b2wA:
17.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6cjb CYSTATHIONINE
BETA-LYASE

(Legionella
pneumophila) 		no annotation 4 PHE A 120
PHE A 122
GLY A 103
GLY A 102
 None
 0.98A 2qr2A-6cjbA:
2.9
2qr2B-6cjbA:
3.0		 2qr2A-6cjbA:
14.35
2qr2B-6cjbA:
14.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eo5 PPBBE-LIKE 1 D396N

(Physcomitrella
patens) 		no annotation 4 PHE A 241
PHE A 243
GLY A 184
GLY A 185
 None
None
None
FAD  A 601 (-3.5A)
 0.77A 2qr2A-6eo5A:
undetectable
2qr2B-6eo5A:
undetectable		 2qr2A-6eo5A:
15.02
2qr2B-6eo5A:
15.02
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6eu6 AMMONIUM TRANSPORTER

(Candidatus
Kuenenia
stuttgartiensis) 		no annotation 4 PHE A  27
TRP A 220
GLY A 174
GLY A 175
 None
 1.00A 2qr2A-6eu6A:
undetectable
2qr2B-6eu6A:
undetectable		 2qr2A-6eu6A:
17.42
2qr2B-6eu6A:
17.42
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6fb3 TENEURIN-2

(Gallus gallus) 		no annotation 4 PHE A2532
PHE A2453
TRP A2465
GLY A2423
 None
 0.82A 2qr2A-6fb3A:
undetectable
2qr2B-6fb3A:
undetectable		 2qr2A-6fb3A:
19.56
2qr2B-6fb3A:
19.56
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6fb3 TENEURIN-2

(Gallus gallus) 		no annotation 4 PHE A2532
PHE A2453
TRP A2465
GLY A2423
 None
 0.94A 2qr2A-6fb3A:
undetectable
2qr2B-6fb3A:
undetectable		 2qr2A-6fb3A:
19.56
2qr2B-6fb3A:
19.56
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6fyd PUTATIVE
FAD-DEPENDENT
OXYGENASE ENCM

(Streptomyces
maritimus) 		no annotation 4 PHE A 204
PHE A 206
GLY A 148
GLY A 149
 None
None
None
FAD  A 600 (-3.6A)
 0.95A 2qr2A-6fydA:
undetectable
2qr2B-6fydA:
undetectable		 2qr2A-6fydA:
18.23
2qr2B-6fydA:
18.23