SIMILAR PATTERNS OF AMINO ACIDS FOR 3AG4_C_CHDC525

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.
1bqb PROTEIN (AUREOLYSIN)

(Staphylococcus
aureus) 		PF01447
(Peptidase_M4)
PF02868
(Peptidase_M4_C) 		4 THR A  77
TYR A  78
TRP A 117
HIS A 148
 None
None
None
ZN  A 350 (-3.3A)
 1.22A 3ag4A-1bqbA:
0.0
3ag4C-1bqbA:
0.1		 3ag4A-1bqbA:
20.96
3ag4C-1bqbA:
21.39
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.
1cpy SERINE
CARBOXYPEPTIDASE

(Saccharomyces
cerevisiae) 		PF00450
(Peptidase_S10) 		4 ASP A 180
THR A 179
TYR A 316
HIS A 397
 None
 1.39A 3ag4A-1cpyA:
0.5
3ag4C-1cpyA:
undetectable		 3ag4A-1cpyA:
20.45
3ag4C-1cpyA:
19.39
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.
1d0n HORSE PLASMA
GELSOLIN

(Equus caballus) 		PF00626
(Gelsolin) 		4 HIS A 309
ASP A 705
THR A 706
TYR A 703
 None
 1.23A 3ag4A-1d0nA:
0.0
3ag4C-1d0nA:
undetectable		 3ag4A-1d0nA:
20.91
3ag4C-1d0nA:
15.50
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.
1j1i META CLEAVAGE
COMPOUND HYDROLASE

(Janthinobacterium) 		PF12697
(Abhydrolase_6) 		4 ASP A  72
THR A  28
TYR A  30
HIS A  96
 None
 1.42A 3ag4A-1j1iA:
undetectable
3ag4C-1j1iA:
undetectable		 3ag4A-1j1iA:
20.04
3ag4C-1j1iA:
20.77
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.
1js4 ENDO/EXOCELLULASE E4

(Thermobifida
fusca) 		PF00759
(Glyco_hydro_9)
PF00942
(CBM_3) 		4 HIS A 108
ASP A 190
TYR A 192
HIS A 181
 None
 1.47A 3ag4A-1js4A:
0.2
3ag4C-1js4A:
1.5		 3ag4A-1js4A:
22.63
3ag4C-1js4A:
17.74
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.
1js4 ENDO/EXOCELLULASE E4

(Thermobifida
fusca) 		PF00759
(Glyco_hydro_9)
PF00942
(CBM_3) 		4 HIS A 377
THR A 427
TYR A 429
HIS A  59
 None
 1.48A 3ag4A-1js4A:
0.2
3ag4C-1js4A:
1.5		 3ag4A-1js4A:
22.63
3ag4C-1js4A:
17.74
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.
1kkc MANGANESE SUPEROXIDE
DISMUTASE

(Aspergillus
fumigatus) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  40
ASP A  26
TYR A  23
HIS A  44
 MN  A2001 (-3.3A)
None
None
None
 1.47A 3ag4A-1kkcA:
1.0
3ag4C-1kkcA:
2.2		 3ag4A-1kkcA:
18.50
3ag4C-1kkcA:
19.93
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.
1lur ALDOSE 1-EPIMERASE

(Caenorhabditis
elegans) 		PF01263
(Aldose_epim) 		4 HIS A1163
ASP A1276
TYR A1285
HIS A1092
 None
 0.92A 3ag4A-1lurA:
undetectable
3ag4C-1lurA:
undetectable		 3ag4A-1lurA:
21.01
3ag4C-1lurA:
21.68
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.
1n81 PLASMODIUM
FALCIPARUM GAMETE
ANTIGEN 27/25

(Plasmodium
falciparum) 		PF09216
(Pfg27) 		4 ASP A 164
THR A 165
TYR A 168
HIS A  28
 None
 1.47A 3ag4A-1n81A:
0.0
3ag4C-1n81A:
1.5		 3ag4A-1n81A:
14.40
3ag4C-1n81A:
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.
1nj1 PROLINE-TRNA
SYNTHETASE

(Methanothermobacter
thermautotrophicus) 		PF00587
(tRNA-synt_2b)
PF03129
(HGTP_anticodon)
PF09180
(ProRS-C_1) 		4 HIS A 280
ASP A 222
THR A 223
TYR A 201
 None
 1.19A 3ag4A-1nj1A:
0.0
3ag4C-1nj1A:
undetectable		 3ag4A-1nj1A:
20.07
3ag4C-1nj1A:
18.34
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.
1nj8 PROLINE-TRNA
SYNTHETASE

(Methanocaldococcus
jannaschii) 		PF00587
(tRNA-synt_2b)
PF03129
(HGTP_anticodon)
PF09181
(ProRS-C_2) 		4 HIS A 264
ASP A 206
THR A 207
TYR A 185
 None
 1.33A 3ag4A-1nj8A:
undetectable
3ag4C-1nj8A:
undetectable		 3ag4A-1nj8A:
20.61
3ag4C-1nj8A:
17.96
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.
1nw1 CHOLINE KINASE (49.2
KD)

(Caenorhabditis
elegans) 		PF01633
(Choline_kinase) 		4 HIS A 384
ASP A 324
TYR A 333
HIS A 418
 None
 1.28A 3ag4A-1nw1A:
undetectable
3ag4C-1nw1A:
0.0		 3ag4A-1nw1A:
21.48
3ag4C-1nw1A:
21.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1qle CYTOCHROME C OXIDASE
POLYPEPTIDE I-BETA
CYTOCHROME C OXIDASE
POLYPEPTIDE III

(Paracoccus
denitrificans;
Paracoccus
denitrificans) 		PF00115
(COX1)
PF00510
(COX3) 		4 HIS A 269
TRP A 323
TYR A 339
TRP C 106
 PC1  C 301 ( 4.2A)
None
PC1  C 301 (-3.3A)
PC1  C 301 (-4.4A)
 0.60A 3ag4A-1qleA:
54.1
3ag4C-1qleA:
2.7		 3ag4A-1qleA:
53.19
3ag4C-1qleA:
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.
1wmu HEMOGLOBIN D ALPHA
CHAIN

(Aldabrachelys
gigantea) 		PF00042
(Globin) 		4 TRP A  14
ASP A   6
TYR A 125
HIS A  72
 None
 1.47A 3ag4A-1wmuA:
undetectable
3ag4C-1wmuA:
undetectable		 3ag4A-1wmuA:
14.09
3ag4C-1wmuA:
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.
1xdp POLYPHOSPHATE KINASE

(Escherichia
coli) 		PF02503
(PP_kinase)
PF13089
(PP_kinase_N)
PF13090
(PP_kinase_C) 		4 HIS A 321
ASP A 679
TYR A 680
HIS A 352
 None
 1.30A 3ag4A-1xdpA:
undetectable
3ag4C-1xdpA:
4.6		 3ag4A-1xdpA:
20.37
3ag4C-1xdpA:
16.23
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.
1xfd DIPEPTIDYL
AMINOPEPTIDASE-LIKE
PROTEIN 6

(Homo sapiens) 		PF00326
(Peptidase_S9)
PF00930
(DPPIV_N) 		4 ASP A 712
TYR A 716
TRP A 429
HIS A 431
 None
 1.08A 3ag4A-1xfdA:
undetectable
3ag4C-1xfdA:
undetectable		 3ag4A-1xfdA:
19.95
3ag4C-1xfdA:
15.42
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.
1xre SUPEROXIDE DISMUTASE

(Bacillus
anthracis) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  28
ASP A  14
TYR A  11
HIS A  32
 MN  A 209 (-3.3A)
None
None
None
 1.49A 3ag4A-1xreA:
undetectable
3ag4C-1xreA:
undetectable		 3ag4A-1xreA:
16.47
3ag4C-1xreA:
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.
1ysj PROTEIN YXEP

(Bacillus
subtilis) 		PF01546
(Peptidase_M20)
PF07687
(M20_dimer) 		4 HIS A 158
ASP A 357
THR A 343
HIS A 100
 NI  A 381 (-3.4A)
None
None
NI  A 381 (-3.2A)
 1.29A 3ag4A-1ysjA:
0.4
3ag4C-1ysjA:
undetectable		 3ag4A-1ysjA:
19.86
3ag4C-1ysjA:
22.20
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.
1z8l GLUTAMATE
CARBOXYPEPTIDASE II

(Homo sapiens) 		PF02225
(PA)
PF04253
(TFR_dimer)
PF04389
(Peptidase_M28) 		4 TRP A 434
ASP A 106
THR A 361
TRP A 421
 None
 1.34A 3ag4A-1z8lA:
undetectable
3ag4C-1z8lA:
2.5		 3ag4A-1z8lA:
20.42
3ag4C-1z8lA:
15.75
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.
1zzh CYTOCHROME C
PEROXIDASE

(Rhodobacter
capsulatus) 		PF00034
(Cytochrom_C)
PF03150
(CCP_MauG) 		4 HIS A 264
ASP A 243
THR A 241
TRP A  97
 ZN  A 402 ( 3.6A)
None
None
None
 1.07A 3ag4A-1zzhA:
undetectable
3ag4C-1zzhA:
undetectable		 3ag4A-1zzhA:
20.08
3ag4C-1zzhA:
21.13
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.
2aam HYPOTHETICAL PROTEIN
TM1410

(Thermotoga
maritima) 		PF03537
(Glyco_hydro_114) 		4 TRP A 134
ASP A 143
TYR A 141
TRP A 113
 None
GOL  A 326 (-2.6A)
None
None
 1.23A 3ag4A-2aamA:
undetectable
3ag4C-2aamA:
undetectable		 3ag4A-2aamA:
18.46
3ag4C-2aamA:
19.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2eij CYTOCHROME C OXIDASE
SUBUNIT 1

(Bos taurus) 		PF00115
(COX1) 		5 HIS A 233
TRP A 288
ASP A 300
THR A 301
TYR A 304
 None
 0.12A 3ag4A-2eijA:
65.7
3ag4C-2eijA:
2.2		 3ag4A-2eijA:
100.00
3ag4C-2eijA:
21.00
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.
2g36 TRYPTOPHANYL-TRNA
SYNTHETASE

(Thermotoga
maritima) 		PF00579
(tRNA-synt_1b) 		4 TRP A 256
ASP A 229
TRP A 239
HIS A 242
 None
 1.49A 3ag4A-2g36A:
undetectable
3ag4C-2g36A:
undetectable		 3ag4A-2g36A:
20.08
3ag4C-2g36A:
20.57
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.
2gs4 PROTEIN YCIF

(Escherichia
coli) 		PF05974
(DUF892) 		4 ASP A  16
THR A  17
TYR A  18
HIS A  47
 None
 1.23A 3ag4A-2gs4A:
2.4
3ag4C-2gs4A:
4.0		 3ag4A-2gs4A:
14.17
3ag4C-2gs4A:
20.32
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.
2jp2 SPROUTY-RELATED,
EVH1
DOMAIN-CONTAINING
PROTEIN 2

(Homo sapiens) 		PF00568
(WH1) 		4 HIS A  92
TRP A  32
ASP A  96
HIS A  91
 None
 1.50A 3ag4A-2jp2A:
undetectable
3ag4C-2jp2A:
undetectable		 3ag4A-2jp2A:
13.64
3ag4C-2jp2A:
18.85
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.
2q6d INFECTIOUS
BRONCHITIS VIRUS
(IBV) MAIN PROTEASE

(Avian
coronavirus) 		PF05409
(Peptidase_C30) 		4 HIS A  41
ASP A 174
THR A 173
TYR A 159
 None
 1.30A 3ag4A-2q6dA:
undetectable
3ag4C-2q6dA:
undetectable		 3ag4A-2q6dA:
21.14
3ag4C-2q6dA:
21.00
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.
2qfz TBC1 DOMAIN FAMILY
MEMBER 22A

(Homo sapiens) 		PF00566
(RabGAP-TBC) 		4 ASP A 275
THR A 276
TYR A 277
HIS A 313
 None
 1.49A 3ag4A-2qfzA:
2.8
3ag4C-2qfzA:
undetectable		 3ag4A-2qfzA:
19.66
3ag4C-2qfzA:
21.07
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.
2rcv SUPEROXIDE DISMUTASE
[MN]

(Bacillus
subtilis) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  27
ASP A  13
TYR A  10
HIS A  31
 MN  A 203 (-3.4A)
None
None
None
 1.48A 3ag4A-2rcvA:
undetectable
3ag4C-2rcvA:
undetectable		 3ag4A-2rcvA:
17.70
3ag4C-2rcvA:
21.27
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.
2w8s PHOSPHONATE
MONOESTER HYDROLASE

(Paraburkholderia
caryophylli) 		PF00884
(Sulfatase)
PF16347
(DUF4976) 		4 HIS A 411
ASP A 482
TYR A 447
HIS A 494
 None
None
None
SO4  A1517 (-4.1A)
 1.30A 3ag4A-2w8sA:
undetectable
3ag4C-2w8sA:
undetectable		 3ag4A-2w8sA:
19.33
3ag4C-2w8sA:
17.78
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.
3b1b CARBONIC ANHYDRASE 1

(Chlamydomonas
reinhardtii) 		PF00194
(Carb_anhydrase) 		4 HIS A 271
ASP A 153
TRP A  93
HIS A 185
 None
 1.32A 3ag4A-3b1bA:
undetectable
3ag4C-3b1bA:
undetectable		 3ag4A-3b1bA:
22.98
3ag4C-3b1bA:
21.96
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.
3c64 PFEMP1 VARIANT 2 OF
STRAIN MC

(Plasmodium
falciparum) 		PF03011
(PFEMP) 		4 TRP A  63
THR A 134
TYR A 133
TRP A  14
 None
None
CL  A 501 (-4.8A)
None
 1.36A 3ag4A-3c64A:
2.4
3ag4C-3c64A:
1.3		 3ag4A-3c64A:
15.51
3ag4C-3c64A:
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.
3d23 3C-LIKE PROTEINASE

(Human
coronavirus
HKU1) 		no annotation 4 HIS B  41
ASP B 176
THR B 175
TYR B 161
 None
 1.25A 3ag4A-3d23B:
undetectable
3ag4C-3d23B:
undetectable		 3ag4A-3d23B:
20.69
3ag4C-3d23B:
19.93
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.
3ec7 PUTATIVE
DEHYDROGENASE

(Salmonella
enterica) 		PF01408
(GFO_IDH_MocA)
PF02894
(GFO_IDH_MocA_C) 		4 HIS A 176
ASP A 277
TYR A 129
HIS A 155
 EPE  A 401 (-4.0A)
None
None
EPE  A 401 (-4.4A)
 1.14A 3ag4A-3ec7A:
undetectable
3ag4C-3ec7A:
undetectable		 3ag4A-3ec7A:
20.73
3ag4C-3ec7A:
19.29
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.
3ecn HIGH AFFINITY
CAMP-SPECIFIC AND
IBMX-INSENSITIVE
3',5'-CYCLIC
PHOSPHODIESTERASE 8A

(Homo sapiens) 		PF00233
(PDEase_I) 		4 ASP A 621
THR A 622
TYR A 619
HIS A 676
 None
 1.33A 3ag4A-3ecnA:
undetectable
3ag4C-3ecnA:
undetectable		 3ag4A-3ecnA:
18.32
3ag4C-3ecnA:
21.49
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.
3fed GLUTAMATE
CARBOXYPEPTIDASE III

(Homo sapiens) 		PF02225
(PA)
PF04253
(TFR_dimer)
PF04389
(Peptidase_M28) 		4 TRP A 424
ASP A  96
THR A 351
TRP A 411
 None
 1.44A 3ag4A-3fedA:
undetectable
3ag4C-3fedA:
3.0		 3ag4A-3fedA:
21.70
3ag4C-3fedA:
16.94
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.
3fqd 5'-3'
EXORIBONUCLEASE 2

(Schizosaccharomyces
pombe) 		PF03159
(XRN_N) 		4 HIS A 246
THR A 370
TYR A 368
HIS A 847
 None
 1.41A 3ag4A-3fqdA:
undetectable
3ag4C-3fqdA:
undetectable		 3ag4A-3fqdA:
18.36
3ag4C-3fqdA:
12.95
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.
3hoa THERMOSTABLE
CARBOXYPEPTIDASE 1

(Thermus
thermophilus) 		PF02074
(Peptidase_M32) 		4 HIS A 280
THR A 429
TYR A 172
HIS A 276
 None
 1.47A 3ag4A-3hoaA:
undetectable
3ag4C-3hoaA:
2.7		 3ag4A-3hoaA:
22.80
3ag4C-3hoaA:
20.62
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.
3ig4 XAA-PRO
AMINOPEPTIDASE

(Bacillus
anthracis) 		PF00557
(Peptidase_M24)
PF05195
(AMP_N) 		4 HIS A 350
ASP A 385
THR A 367
HIS A 239
 SO4  A 430 (-3.6A)
None
MN  A 429 ( 4.6A)
SO4  A 431 ( 3.4A)
 1.40A 3ag4A-3ig4A:
undetectable
3ag4C-3ig4A:
2.5		 3ag4A-3ig4A:
21.63
3ag4C-3ig4A:
17.87
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.
3izq ELONGATION FACTOR 1
ALPHA-LIKE PROTEIN

(Saccharomyces
cerevisiae) 		PF00009
(GTP_EFTU)
PF03143
(GTP_EFTU_D3)
PF08938
(HBS1_N) 		4 ASP 1 366
THR 1 365
TYR 1 364
HIS 1 243
 None
 1.37A 3ag4A-3izq1:
undetectable
3ag4C-3izq1:
undetectable		 3ag4A-3izq1:
20.06
3ag4C-3izq1:
15.65
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.
3j97 ALPHA-SOLUBLE NSF
ATTACHMENT PROTEIN

(Rattus
norvegicus) 		no annotation 4 HIS H 124
ASP H 113
THR H 112
HIS H 144
 None
 1.26A 3ag4A-3j97H:
undetectable
3ag4C-3j97H:
5.0		 3ag4A-3j97H:
19.26
3ag4C-3j97H:
19.54
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.
3kky SUPEROXIDE DISMUTASE
[MN]

(Deinococcus
radiodurans) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  26
ASP A  12
TYR A   9
HIS A  30
 MN  A 211 (-3.3A)
None
None
None
 1.48A 3ag4A-3kkyA:
undetectable
3ag4C-3kkyA:
undetectable		 3ag4A-3kkyA:
17.32
3ag4C-3kkyA:
19.32
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.
3lg5 EPI-ISOZIZAENE
SYNTHASE

(Streptomyces
coelicolor) 		no annotation 4 HIS A 102
TRP A  98
THR A 197
TRP A 114
 None
 1.30A 3ag4A-3lg5A:
1.0
3ag4C-3lg5A:
undetectable		 3ag4A-3lg5A:
21.62
3ag4C-3lg5A:
20.94
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.
3mn8 LP15968P

(Drosophila
melanogaster) 		PF00246
(Peptidase_M14)
PF13620
(CarboxypepD_reg) 		4 ASP A 257
THR A 254
TYR A 255
HIS A 336
 None
 1.48A 3ag4A-3mn8A:
undetectable
3ag4C-3mn8A:
undetectable		 3ag4A-3mn8A:
23.47
3ag4C-3mn8A:
19.95
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.
3n58 ADENOSYLHOMOCYSTEINA
SE

(Brucella
abortus) 		PF00670
(AdoHcyase_NAD)
PF05221
(AdoHcyase) 		4 ASP A 115
THR A 114
TYR A 113
HIS A 337
 None
None
None
ADN  A 500 ( 3.6A)
 1.23A 3ag4A-3n58A:
undetectable
3ag4C-3n58A:
undetectable		 3ag4A-3n58A:
21.15
3ag4C-3n58A:
20.40
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.
3qbw ANHYDRO-N-ACETYLMURA
MIC ACID KINASE

(Pseudomonas
aeruginosa) 		PF03702
(AnmK) 		4 HIS A 147
ASP A 316
THR A 315
TYR A 318
 None
 1.18A 3ag4A-3qbwA:
undetectable
3ag4C-3qbwA:
undetectable		 3ag4A-3qbwA:
21.43
3ag4C-3qbwA:
21.66
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.
3sp1 CYSTEINYL-TRNA
SYNTHETASE

(Borreliella
burgdorferi) 		PF01406
(tRNA-synt_1e) 		4 HIS A 242
ASP A  68
THR A  67
HIS A 236
 AMP  A 482 (-4.2A)
None
None
None
 1.47A 3ag4A-3sp1A:
undetectable
3ag4C-3sp1A:
undetectable		 3ag4A-3sp1A:
20.43
3ag4C-3sp1A:
19.49
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.
3sp1 CYSTEINYL-TRNA
SYNTHETASE

(Borreliella
burgdorferi) 		PF01406
(tRNA-synt_1e) 		4 HIS A 246
ASP A  68
THR A  67
HIS A 236
 ZN  A 481 (-3.3A)
None
None
None
 1.36A 3ag4A-3sp1A:
undetectable
3ag4C-3sp1A:
undetectable		 3ag4A-3sp1A:
20.43
3ag4C-3sp1A:
19.49
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.
3vte TETRAHYDROCANNABINOL
IC ACID SYNTHASE

(Cannabis sativa) 		PF01565
(FAD_binding_4)
PF08031
(BBE) 		4 HIS A 318
ASP A 349
THR A 350
TYR A 354
 None
 1.35A 3ag4A-3vteA:
undetectable
3ag4C-3vteA:
undetectable		 3ag4A-3vteA:
20.62
3ag4C-3vteA:
16.73
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.
4arr TOLL RECEPTOR,
VARIABLE LYMPHOCYTE
RECEPTOR B.61
CHIMERA

(Drosophila
melanogaster;
Eptatretus
burgeri) 		PF11921
(DUF3439)
PF13855
(LRR_8) 		4 HIS A 145
ASP A  83
THR A  84
TYR A  87
 None
 1.26A 3ag4A-4arrA:
undetectable
3ag4C-4arrA:
undetectable		 3ag4A-4arrA:
19.22
3ag4C-4arrA:
19.93
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.
4bk1 PROBABLE SALICYLATE
MONOOXYGENASE

(Rhodococcus
jostii) 		PF01494
(FAD_binding_3) 		4 TRP A 358
ASP A 388
THR A 387
TYR A 386
 P3A  A1399 (-4.0A)
None
P3A  A1399 ( 4.8A)
P3A  A1399 (-3.7A)
 1.49A 3ag4A-4bk1A:
undetectable
3ag4C-4bk1A:
undetectable		 3ag4A-4bk1A:
21.45
3ag4C-4bk1A:
18.57
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.
4d3s IMINE REDUCTASE

(Nocardiopsis
halophila) 		PF03446
(NAD_binding_2) 		4 HIS A 115
TRP A 111
ASP A 143
TYR A 119
 None
 1.39A 3ag4A-4d3sA:
undetectable
3ag4C-4d3sA:
undetectable		 3ag4A-4d3sA:
21.50
3ag4C-4d3sA:
22.36
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.
4dgk PHYTOENE
DEHYDROGENASE

(Pantoea
ananatis) 		PF01593
(Amino_oxidase) 		4 HIS A 323
ASP A  59
THR A  58
HIS A 353
 None
None
None
EDO  A 602 (-3.8A)
 1.49A 3ag4A-4dgkA:
undetectable
3ag4C-4dgkA:
undetectable		 3ag4A-4dgkA:
23.01
3ag4C-4dgkA:
19.15
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.
4dmo N-HYDROXYARYLAMINE
O-ACETYLTRANSFERASE

(Bacillus cereus) 		PF00797
(Acetyltransf_2) 		4 ASP A 231
THR A 229
TYR A 251
HIS A 225
 None
 1.45A 3ag4A-4dmoA:
undetectable
3ag4C-4dmoA:
undetectable		 3ag4A-4dmoA:
19.31
3ag4C-4dmoA:
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.
4dzh AMIDOHYDROLASE

(Xanthomonas
campestris) 		PF01979
(Amidohydro_1) 		4 HIS A 227
ASP A 164
THR A 204
HIS A 225
 ZN  A 504 (-3.3A)
None
None
None
 1.40A 3ag4A-4dzhA:
undetectable
3ag4C-4dzhA:
undetectable		 3ag4A-4dzhA:
20.88
3ag4C-4dzhA:
19.75
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.
4el8 GLYCOSIDE HYDROLASE
FAMILY 48

(Caldicellulosiruptor
bescii) 		PF02011
(Glyco_hydro_48) 		4 HIS A 191
ASP A 223
THR A 222
TYR A 221
 None
 1.09A 3ag4A-4el8A:
undetectable
3ag4C-4el8A:
undetectable		 3ag4A-4el8A:
20.22
3ag4C-4el8A:
17.87
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.
4gkl ALPHA-AMYLASE

(Thermotoga
neapolitana) 		PF00128
(Alpha-amylase) 		4 TRP A 179
ASP A 212
THR A 198
TRP A 194
 None
 1.22A 3ag4A-4gklA:
undetectable
3ag4C-4gklA:
undetectable		 3ag4A-4gklA:
21.23
3ag4C-4gklA:
18.87
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.
4iug BETA-GALACTOSIDASE A

(Aspergillus
oryzae) 		PF01301
(Glyco_hydro_35)
PF10435
(BetaGal_dom2)
PF13363
(BetaGal_dom3)
PF13364
(BetaGal_dom4_5) 		4 HIS A 473
ASP A 410
THR A 409
HIS A 513
 None
CD  A1115 ( 2.6A)
None
None
 1.48A 3ag4A-4iugA:
undetectable
3ag4C-4iugA:
undetectable		 3ag4A-4iugA:
19.33
3ag4C-4iugA:
12.63
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.
4lmg IRON-REGULATED
TRANSCRIPTIONAL
ACTIVATOR AFT2

(Saccharomyces
cerevisiae) 		PF08731
(AFT) 		4 ASP A 146
THR A 145
TYR A 148
HIS A 135
 None
None
None
ZN  A 201 (-3.2A)
 1.32A 3ag4A-4lmgA:
undetectable
3ag4C-4lmgA:
undetectable		 3ag4A-4lmgA:
13.37
3ag4C-4lmgA:
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.
4lq1 1,4-ALPHA-GLUCAN
BRANCHING ENZYME
GLGB

(Escherichia
coli) 		PF00128
(Alpha-amylase)
PF02806
(Alpha-amylase_C)
PF02922
(CBM_48) 		4 ASP A 491
THR A 489
TYR A 492
TRP A 628
 None
 1.46A 3ag4A-4lq1A:
undetectable
3ag4C-4lq1A:
undetectable		 3ag4A-4lq1A:
21.78
3ag4C-4lq1A:
18.69
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.
4n1a CELL
DIVISIONFTSK/SPOIIIE

(Thermomonospora
curvata) 		PF01580
(FtsK_SpoIIIE) 		4 HIS A 877
ASP A 790
THR A 788
TYR A 787
 None
 1.40A 3ag4A-4n1aA:
undetectable
3ag4C-4n1aA:
undetectable		 3ag4A-4n1aA:
21.75
3ag4C-4n1aA:
16.81
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.
4obu PYRIDOXAL-DEPENDENT
DECARBOXYLASE DOMAIN
PROTEIN

([Ruminococcus]
gnavus) 		no annotation 4 HIS E  92
ASP E 474
THR E 472
HIS E  44
 None
 1.36A 3ag4A-4obuE:
undetectable
3ag4C-4obuE:
undetectable		 3ag4A-4obuE:
22.90
3ag4C-4obuE:
17.44
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.
4ph9 PROSTAGLANDIN G/H
SYNTHASE 2

(Mus musculus) 		PF00008
(EGF)
PF03098
(An_peroxidase) 		4 HIS A 387
ASP A 214
THR A 213
HIS A 389
 HEM  A 602 (-3.7A)
None
HEM  A 602 (-3.4A)
HEM  A 602 (-3.3A)
 1.26A 3ag4A-4ph9A:
undetectable
3ag4C-4ph9A:
undetectable		 3ag4A-4ph9A:
20.29
3ag4C-4ph9A:
20.75
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.
4tkt AT-LESS POLYKETIDE
SYNTHASE

(Streptomyces
platensis) 		PF00109
(ketoacyl-synt)
PF02801
(Ketoacyl-synt_C)
PF16197
(KAsynt_C_assoc) 		4 ASP A3187
THR A3196
TYR A3197
HIS A3352
 None
 1.45A 3ag4A-4tktA:
undetectable
3ag4C-4tktA:
undetectable		 3ag4A-4tktA:
21.34
3ag4C-4tktA:
17.31
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.
4tn0 UPF0141 PROTEIN YJDB

(Campylobacter
jejuni) 		PF00884
(Sulfatase) 		4 ASP A 402
THR A 401
TYR A 400
HIS A 428
 None
None
None
ZN  A 601 (-3.4A)
 1.35A 3ag4A-4tn0A:
undetectable
3ag4C-4tn0A:
undetectable		 3ag4A-4tn0A:
21.76
3ag4C-4tn0A:
22.96
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.
4w6z ALCOHOL
DEHYDROGENASE 1

(Saccharomyces
cerevisiae) 		PF00107
(ADH_zinc_N)
PF08240
(ADH_N) 		4 HIS A  48
TRP A  54
TYR A 294
HIS A  44
 8ID  A 403 (-4.0A)
None
ETF  A 404 ( 4.5A)
8ID  A 403 (-3.5A)
 1.34A 3ag4A-4w6zA:
undetectable
3ag4C-4w6zA:
undetectable		 3ag4A-4w6zA:
21.51
3ag4C-4w6zA:
19.60
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.
4xly UNCHARACTERIZED
PROTEIN BLR2150

(Bradyrhizobium
diazoefficiens) 		no annotation 4 ASP A 132
THR A 133
TYR A 136
TRP A  14
 None
None
ECP  A 700 ( 4.9A)
None
 1.05A 3ag4A-4xlyA:
undetectable
3ag4C-4xlyA:
2.1		 3ag4A-4xlyA:
19.80
3ag4C-4xlyA:
19.42
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.
4ye9 GLUTAMINE--TRNA
LIGASE

(Homo sapiens) 		PF00749
(tRNA-synt_1c)
PF03950
(tRNA-synt_1c_C)
PF04557
(tRNA_synt_1c_R2)
PF04558
(tRNA_synt_1c_R1) 		4 ASP A 439
TYR A 440
TRP A 432
HIS A 425
 None
 1.39A 3ag4A-4ye9A:
undetectable
3ag4C-4ye9A:
undetectable		 3ag4A-4ye9A:
19.70
3ag4C-4ye9A:
16.00
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.
4ye9 GLUTAMINE--TRNA
LIGASE

(Homo sapiens) 		PF00749
(tRNA-synt_1c)
PF03950
(tRNA-synt_1c_C)
PF04557
(tRNA_synt_1c_R2)
PF04558
(tRNA_synt_1c_R1) 		4 THR A 441
TYR A 440
TRP A 432
HIS A 425
 None
 1.42A 3ag4A-4ye9A:
undetectable
3ag4C-4ye9A:
undetectable		 3ag4A-4ye9A:
19.70
3ag4C-4ye9A:
16.00
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.
4yio SUPEROXIDE DISMUTASE

(Streptococcus
thermophilus) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  26
ASP A  12
TYR A   9
HIS A  30
 FE  A 301 (-3.3A)
GOL  A 308 (-2.3A)
None
None
 1.47A 3ag4A-4yioA:
undetectable
3ag4C-4yioA:
undetectable		 3ag4A-4yioA:
17.68
3ag4C-4yioA:
18.87
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.
4yip SUPEROXIDE DISMUTASE
[MN/FE]

(Streptococcus
mutans) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  26
ASP A  12
TYR A   9
HIS A  30
 FE  A 301 (-3.3A)
None
None
None
 1.50A 3ag4A-4yipA:
undetectable
3ag4C-4yipA:
undetectable		 3ag4A-4yipA:
18.18
3ag4C-4yipA:
19.06
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.
4ymk ACYL-COA DESATURASE
1

(Mus musculus) 		PF00487
(FA_desaturase) 		4 HIS A 297
THR A 123
TYR A 304
HIS A 298
 ZN  A 401 (-3.2A)
None
None
ZN  A 402 (-3.4A)
 1.32A 3ag4A-4ymkA:
undetectable
3ag4C-4ymkA:
undetectable		 3ag4A-4ymkA:
21.62
3ag4C-4ymkA:
20.17
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.
5a8q PUTATIVE RETAINING
B-GLYCOSIDASE

(Saccharophagus
degradans) 		PF00150
(Cellulase) 		4 TRP A  85
ASP A 117
TYR A 119
TRP A 129
 None
None
None
SO4  A1371 (-4.0A)
 1.05A 3ag4A-5a8qA:
undetectable
3ag4C-5a8qA:
undetectable		 3ag4A-5a8qA:
22.09
3ag4C-5a8qA:
18.73
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.
5a9g MANGANESE SUPEROXIDE
DISMUTASE

(Sphingobacterium
spiritivorum) 		PF00081
(Sod_Fe_N)
PF02777
(Sod_Fe_C) 		4 HIS A  26
ASP A  12
TYR A   9
HIS A  30
 MN  A 301 (-3.3A)
None
None
None
 1.46A 3ag4A-5a9gA:
undetectable
3ag4C-5a9gA:
undetectable		 3ag4A-5a9gA:
18.69
3ag4C-5a9gA:
20.50
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.
5dmr REVERSE
TRANSCRIPTASE/RIBONU
CLEASE H P80

(Murine leukemia
virus) 		PF00075
(RNase_H) 		4 HIS A 592
ASP A 583
THR A 582
TYR A 581
 None
 1.45A 3ag4A-5dmrA:
undetectable
3ag4C-5dmrA:
undetectable		 3ag4A-5dmrA:
15.89
3ag4C-5dmrA:
22.48
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.
5fjq CARBOHYDRATE BINDING
PROTEIN, PUTATIVE,
CPB33A

(Cellvibrio
japonicus) 		PF03067
(LPMO_10) 		4 HIS A 178
ASP A 198
THR A 138
HIS A 165
 None
 1.29A 3ag4A-5fjqA:
undetectable
3ag4C-5fjqA:
undetectable		 3ag4A-5fjqA:
14.54
3ag4C-5fjqA:
19.26
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.
5i67 PHOSPHOENOLPYRUVATE
CARBOXYKINASE [GTP]

(Mycobacterium
tuberculosis) 		PF00821
(PEPCK_C)
PF17297
(PEPCK_N) 		4 TRP A 433
ASP A 305
TRP A 480
HIS A 479
 None
 1.43A 3ag4A-5i67A:
undetectable
3ag4C-5i67A:
undetectable		 3ag4A-5i67A:
20.09
3ag4C-5i67A:
17.95
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.
5iki CYTOCHROME P450(MEG)

(Bacillus
megaterium) 		PF00067
(p450) 		4 TRP A 318
ASP A  42
THR A  43
TRP A  25
 None
 1.15A 3ag4A-5ikiA:
undetectable
3ag4C-5ikiA:
undetectable		 3ag4A-5ikiA:
21.56
3ag4C-5ikiA:
19.57
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.
5ikr PROSTAGLANDIN G/H
SYNTHASE 2

(Homo sapiens) 		PF00008
(EGF)
PF03098
(An_peroxidase) 		4 HIS A 386
ASP A 213
THR A 212
HIS A 388
 COH  A 602 (-3.7A)
None
COH  A 602 (-2.4A)
COH  A 602 (-3.3A)
 1.18A 3ag4A-5ikrA:
undetectable
3ag4C-5ikrA:
undetectable		 3ag4A-5ikrA:
21.04
3ag4C-5ikrA:
20.62
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.
5irm UNCHARACTERIZED
PROTEIN

(Oryctolagus
cuniculus) 		PF05729
(NACHT)
PF13516
(LRR_6) 		4 TRP A 470
ASP A 492
TYR A 494
HIS A 476
 ADP  A1101 ( 4.8A)
None
None
None
 1.47A 3ag4A-5irmA:
undetectable
3ag4C-5irmA:
undetectable		 3ag4A-5irmA:
20.45
3ag4C-5irmA:
15.38
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.
5lxz SECRETED PROTEIN

(Streptomyces
lividans) 		PF07646
(Kelch_2)
PF09118
(DUF1929) 		4 HIS B  71
ASP B 266
TYR B 277
HIS B 502
 None
None
None
CU  B 701 (-3.2A)
 1.50A 3ag4A-5lxzB:
undetectable
3ag4C-5lxzB:
undetectable		 3ag4A-5lxzB:
20.87
3ag4C-5lxzB:
15.89
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.
5mc5 XAA-PRO DIPEPTIDASE

(Homo sapiens) 		no annotation 4 HIS A 377
ASP A 453
THR A 410
HIS A 255
 GLY  A 503 ( 3.9A)
None
MN  A 499 ( 4.0A)
PRO  A 504 (-4.2A)
 1.40A 3ag4A-5mc5A:
undetectable
3ag4C-5mc5A:
undetectable		 3ag4A-5mc5A:
undetectable
3ag4C-5mc5A:
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.
5n56 SUPEROXIDE DISMUTASE
[MN/FE] 1

(Staphylococcus
aureus) 		no annotation 4 HIS A  27
ASP A  13
TYR A  10
HIS A  31
 MN  A 201 (-3.5A)
None
None
None
 1.49A 3ag4A-5n56A:
undetectable
3ag4C-5n56A:
undetectable		 3ag4A-5n56A:
undetectable
3ag4C-5n56A:
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.
5n57 SUPEROXIDE DISMUTASE

(Staphylococcus
aureus) 		no annotation 4 HIS A  27
ASP A  13
TYR A  10
HIS A  31
 MN  A 201 (-3.5A)
None
None
None
 1.48A 3ag4A-5n57A:
undetectable
3ag4C-5n57A:
undetectable		 3ag4A-5n57A:
undetectable
3ag4C-5n57A:
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.
5nqd ARSENITE OXIDASE
LARGE SUBUNIT AIOA
[3FE-4S] CLUSTER,
MO-MOLYBDOPTERIN
COFACTOR-BINDING
ACTIVE SITE

(Rhizobium sp.
NT-26) 		no annotation 4 HIS A 482
ASP A 508
THR A 507
HIS A 489
 None
 1.37A 3ag4A-5nqdA:
undetectable
3ag4C-5nqdA:
undetectable		 3ag4A-5nqdA:
undetectable
3ag4C-5nqdA:
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.
5oh6 INTERAPTIN

(Legionella
pneumophila) 		no annotation 4 HIS A  61
ASP A  47
THR A  46
TRP A  65
 None
 1.13A 3ag4A-5oh6A:
undetectable
3ag4C-5oh6A:
2.1		 3ag4A-5oh6A:
16.89
3ag4C-5oh6A:
20.00
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.
5tir SUPEROXIDE DISMUTASE

(Trichoderma
reesei) 		no annotation 4 HIS A  30
ASP A  16
TYR A  13
HIS A  34
 MN  A 301 (-3.4A)
None
None
None
 1.43A 3ag4A-5tirA:
undetectable
3ag4C-5tirA:
undetectable		 3ag4A-5tirA:
19.46
3ag4C-5tirA:
21.69
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.
5tr0 SEED LINOLEATE
13S-LIPOXYGENASE-1

(Glycine max) 		no annotation 4 TRP A 649
ASP A 659
TRP A 648
HIS A 517
 None
 1.01A 3ag4A-5tr0A:
undetectable
3ag4C-5tr0A:
undetectable		 3ag4A-5tr0A:
21.71
3ag4C-5tr0A:
14.81
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.
5urb METHIONINE--TRNA
LIGASE

(Acinetobacter
baumannii) 		PF08264
(Anticodon_1)
PF09334
(tRNA-synt_1g) 		4 ASP A 105
THR A 104
TYR A 107
HIS A  95
 None
 1.18A 3ag4A-5urbA:
undetectable
3ag4C-5urbA:
3.4		 3ag4A-5urbA:
21.15
3ag4C-5urbA:
16.78
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.
5v7o NOSK

(Streptomyces
actuosus) 		PF12697
(Abhydrolase_6) 		4 HIS A  36
ASP A 171
THR A 169
HIS A  45
 None
 1.47A 3ag4A-5v7oA:
undetectable
3ag4C-5v7oA:
undetectable		 3ag4A-5v7oA:
19.34
3ag4C-5v7oA:
20.74
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.
5y9d ACYL-COENZYME A
OXIDASE 1

(Yarrowia
lipolytica) 		no annotation 4 ASP A 519
THR A 518
TYR A 521
HIS A 548
 None
 1.14A 3ag4A-5y9dA:
0.7
3ag4C-5y9dA:
2.2		 3ag4A-5y9dA:
undetectable
3ag4C-5y9dA:
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.
5yat MITOCHONDRIAL
ALCOHOL
DEHYDROGENASE
ISOZYME III

(Komagataella
phaffii) 		no annotation 4 HIS A  51
TRP A  57
TYR A 297
HIS A  47
 None
GOL  A 402 (-4.7A)
None
None
 1.47A 3ag4A-5yatA:
undetectable
3ag4C-5yatA:
undetectable		 3ag4A-5yatA:
undetectable
3ag4C-5yatA:
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.
6b74 COAGULATION FACTOR
XII

(Homo sapiens) 		no annotation 4 HIS B  57
ASP B 230
THR B 229
TYR B 228
 SO4  B 304 (-3.8A)
None
None
None
 1.39A 3ag4A-6b74B:
undetectable
3ag4C-6b74B:
undetectable		 3ag4A-6b74B:
undetectable
3ag4C-6b74B:
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.
6c29 PUTATIVE METAL
RESISTANCE PROTEIN

(Proteus
mirabilis) 		no annotation 4 TRP A  46
ASP A 233
THR A 232
HIS A  83
 None
 1.19A 3ag4A-6c29A:
undetectable
3ag4C-6c29A:
undetectable		 3ag4A-6c29A:
undetectable
3ag4C-6c29A:
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.
6c7v -

(-) 		no annotation 4 TRP A  50
ASP A  98
THR A  78
HIS A 201
 None
 1.39A 3ag4A-6c7vA:
undetectable
3ag4C-6c7vA:
undetectable		 3ag4A-6c7vA:
undetectable
3ag4C-6c7vA:
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.
6cwp RIBONUCLEOTIDE
REDUCTASE

(Flavobacterium
johnsoniae) 		no annotation 4 TRP A  74
ASP A 139
THR A 140
TYR A 148
 None
 1.37A 3ag4A-6cwpA:
1.5
3ag4C-6cwpA:
3.0		 3ag4A-6cwpA:
undetectable
3ag4C-6cwpA:
undetectable