SIMILAR PATTERNS OF AMINO ACIDS FOR 3CLB_B_TMQB612

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.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		5 ALA A   8
ASP A  27
PHE A  31
THR A  47
ILE A  51
 None
None
None
SO4  A 200 (-3.7A)
None
 0.69A 3clbB-1cz3A:
17.1		 3clbB-1cz3A:
16.50
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.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		5 ALA A   8
ASP A  27
PHE A  31
THR A  47
ILE A 100
 None
None
None
SO4  A 200 (-3.7A)
None
 0.56A 3clbB-1cz3A:
17.1		 3clbB-1cz3A:
16.50
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.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		7 ALA A   9
PHE A  34
THR A  56
SER A  59
ILE A  60
PRO A  61
TYR A 121
 HBI  A 198 ( 3.6A)
HBI  A 198 (-4.1A)
NAP  A 191 (-3.5A)
NAP  A 191 ( 4.1A)
None
None
None
 0.59A 3clbB-1dr6A:
21.4		 3clbB-1dr6A:
17.37
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.
1i9c GLUTAMATE MUTASE

(Clostridium
cochlearium) 		PF02310
(B12-binding) 		5 ILE A  94
MET A 111
SER A  62
ILE A  11
ILE A  69
 None
 1.10A 3clbB-1i9cA:
undetectable		 3clbB-1i9cA:
14.15
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.
1in0 YAJQ PROTEIN

(Haemophilus
influenzae) 		PF04461
(DUF520) 		5 ALA A  22
ILE A  48
ILE A  81
PRO A  82
ILE A  66
 None
 1.02A 3clbB-1in0A:
undetectable		 3clbB-1in0A:
15.86
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.
1juv DIHYDROFOLATE
REDUCTASE

(Escherichia
virus T4) 		PF00186
(DHFR_1) 		5 ASP A  36
PHE A  40
THR A  55
SER A  58
ILE A 127
 None
None
NDP  A 194 (-3.3A)
NDP  A 194 ( 3.9A)
None
 0.52A 3clbB-1juvA:
8.3		 3clbB-1juvA:
16.70
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.
1nmn HYPOTHETICAL PROTEIN
YQGF

(Escherichia
coli) 		PF03652
(RuvX) 		5 ALA A 126
ILE A  15
ILE A  83
PHE A  87
ILE A  58
 None
 1.18A 3clbB-1nmnA:
undetectable		 3clbB-1nmnA:
14.93
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.
1qsa PROTEIN (SOLUBLE
LYTIC
TRANSGLYCOSYLASE
SLT70)

(Escherichia
coli) 		PF01464
(SLT)
PF14718
(SLT_L) 		5 SER A 578
ILE A 579
PRO A 580
PHE A 581
ILE A 546
 None
 1.22A 3clbB-1qsaA:
undetectable		 3clbB-1qsaA:
22.00
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.
1u6m ACETYLTRANSFERASE,
GNAT FAMILY

(Enterococcus
faecalis) 		PF00583
(Acetyltransf_1) 		5 ALA A   7
ILE A  71
ILE A 129
PHE A 124
ILE A   4
 None
 1.23A 3clbB-1u6mA:
undetectable		 3clbB-1u6mA:
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.
1u70 DIHYDROFOLATE
REDUCTASE

(Mus musculus) 		PF00186
(DHFR_1) 		5 ALA A   9
PHE A  34
THR A  56
ILE A  60
TYR A 121
 NDP  A 188 (-3.6A)
MTX  A 187 (-4.3A)
NDP  A 188 (-3.9A)
MTX  A 187 ( 4.2A)
None
 0.36A 3clbB-1u70A:
21.6		 3clbB-1u70A:
18.55
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.
1u70 DIHYDROFOLATE
REDUCTASE

(Mus musculus) 		PF00186
(DHFR_1) 		5 ALA A   9
THR A  56
ILE A  60
PRO A  61
TYR A 121
 NDP  A 188 (-3.6A)
NDP  A 188 (-3.9A)
MTX  A 187 ( 4.2A)
MTX  A 187 (-4.8A)
None
 0.60A 3clbB-1u70A:
21.6		 3clbB-1u70A:
18.55
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.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		6 ALA A   9
PHE A  34
THR A  56
SER A  59
ILE A  60
TYR A 121
 MXA  A 187 (-3.6A)
MXA  A 187 (-3.9A)
SO4  A 188 (-3.5A)
MXA  A 187 (-3.8A)
MXA  A 187 ( 4.7A)
None
 0.36A 3clbB-1u71A:
20.8		 3clbB-1u71A:
18.38
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.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		5 THR A  56
SER A  59
ILE A  60
PRO A  61
TYR A 121
 SO4  A 188 (-3.5A)
MXA  A 187 (-3.8A)
MXA  A 187 ( 4.7A)
MXA  A 187 (-4.4A)
None
 0.76A 3clbB-1u71A:
20.8		 3clbB-1u71A:
18.38
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.
1uf2 CORE PROTEIN P3

(Rice dwarf
virus) 		PF09231
(RDV-p3) 		5 ALA A 357
ILE A 605
ILE A 539
PRO A 538
ILE A 398
 None
 1.18A 3clbB-1uf2A:
undetectable		 3clbB-1uf2A:
20.43
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.
1zca G ALPHA I/12

(Mus musculus) 		PF00503
(G-alpha) 		5 ALA A 363
ILE A 290
PHE A 361
SER A 245
ILE A  58
 None
 1.08A 3clbB-1zcaA:
undetectable		 3clbB-1zcaA:
21.20
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.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
PHE A  31
THR A  46
ILE A  50
ILE A  96
 None
None
SO4  A3486 (-4.1A)
SO4  A3483 (-3.5A)
SO4  A3486 ( 4.8A)
None
 0.70A 3clbB-1zdrA:
17.9		 3clbB-1zdrA:
17.08
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		8 ALA A  15
ASP A  53
PHE A  57
SER A 120
ILE A 121
PRO A 122
ILE A 173
TYR A 179
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-3.6A)
MES  A1241 ( 4.1A)
None
CP7  A1240 ( 3.8A)
None
 0.68A 3clbB-2blbA:
19.9		 3clbB-2blbA:
17.94
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		6 MET A  54
PHE A  57
SER A 120
ILE A 121
PRO A 122
ILE A 173
 MES  A1241 (-3.6A)
CP7  A1240 ( 4.1A)
NDP  A1239 (-3.6A)
MES  A1241 ( 4.1A)
None
CP7  A1240 ( 3.8A)
 0.94A 3clbB-2blbA:
19.9		 3clbB-2blbA:
17.94
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		10 ALA A  28
ASP A  48
PHE A  52
THR A  80
SER A  83
ILE A  84
PRO A  85
PHE A  88
ILE A 154
TYR A 160
 NAP  A 523 (-3.7A)
None
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
None
None
None
 0.58A 3clbB-2h2qA:
50.6		 3clbB-2h2qA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		9 ALA A  28
ILE A  41
ASP A  48
PHE A  52
THR A  80
SER A  83
ILE A  84
PRO A  85
ILE A 154
 NAP  A 523 (-3.7A)
NAP  A 523 (-4.4A)
None
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
None
 0.86A 3clbB-2h2qA:
50.6		 3clbB-2h2qA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		6 ALA A  28
ILE A  41
MET A  49
THR A  80
SER A  83
PRO A  85
 NAP  A 523 (-3.7A)
NAP  A 523 (-4.4A)
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
 1.24A 3clbB-2h2qA:
50.6		 3clbB-2h2qA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  28
MET A  49
THR A  80
SER A  83
PRO A  85
PHE A  88
TYR A 160
 NAP  A 523 (-3.7A)
None
NAP  A 523 (-3.5A)
NAP  A 523 ( 4.4A)
None
None
None
 0.93A 3clbB-2h2qA:
50.6		 3clbB-2h2qA:
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.
2hsm GLUTAMYL-TRNA
SYNTHETASE,
CYTOPLASMIC

(Saccharomyces
cerevisiae) 		no annotation 5 ALA A  83
PHE A  85
SER A  50
ILE A  51
ILE A  42
 None
 1.19A 3clbB-2hsmA:
undetectable		 3clbB-2hsmA:
18.09
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.
2i7p PANTOTHENATE KINASE
3

(Homo sapiens) 		PF03630
(Fumble) 		5 ALA A 362
ILE A  18
PHE A  14
ILE A  96
PRO A  93
 None
 1.17A 3clbB-2i7pA:
undetectable		 3clbB-2i7pA:
21.38
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.
2lf3 EFFECTOR PROTEIN
HOPAB3

(Pseudomonas
syringae group
genomosp. 3) 		PF16847
(AvrPtoB_bdg) 		5 ALA A 318
ILE A 324
ILE A 343
PRO A 344
ILE A 356
 None
 1.22A 3clbB-2lf3A:
undetectable		 3clbB-2lf3A:
14.04
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  11
ASP A  32
PHE A  36
THR A  58
SER A  61
ILE A  62
TYR A 119
 MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.1A)
NDP  A 606 ( 3.5A)
NDP  A 606 ( 4.5A)
MTX  A 605 ( 4.6A)
None
 0.60A 3clbB-2oipA:
23.1		 3clbB-2oipA:
42.41
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.
2vbi PYRUVATE
DECARBOXYLASE

(Acetobacter
pasteurianus) 		PF00205
(TPP_enzyme_M)
PF02775
(TPP_enzyme_C)
PF02776
(TPP_enzyme_N) 		5 ALA A 100
ILE A 170
ILE A 148
PRO A 145
ILE A  97
 None
 1.21A 3clbB-2vbiA:
2.2		 3clbB-2vbiA:
22.66
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.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		8 ALA A  11
ILE A  24
ASP A  31
PHE A  35
THR A  50
SER A  53
ILE A 102
TYR A 108
 VG9  A1168 ( 3.8A)
NDP  A1169 ( 4.4A)
VG9  A1168 (-3.0A)
VG9  A1168 (-3.9A)
NDP  A1169 (-3.4A)
NDP  A1169 ( 3.9A)
VG9  A1168 ( 4.2A)
None
 0.72A 3clbB-2w3wA:
19.2		 3clbB-2w3wA:
19.96
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.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		5 ILE A  24
THR A  50
SER A  53
PRO A  55
TYR A 108
 NDP  A1169 ( 4.4A)
NDP  A1169 (-3.4A)
NDP  A1169 ( 3.9A)
VG9  A1168 ( 4.6A)
None
 1.11A 3clbB-2w3wA:
19.2		 3clbB-2w3wA:
19.96
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.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
THR A  46
SER A  49
ILE A  50
TYR A  98
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
NDP  A1159 (-3.3A)
TOP  A1160 (-3.5A)
TOP  A1160 (-4.4A)
None
 0.87A 3clbB-2w9sA:
18.5		 3clbB-2w9sA:
16.02
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.
2wjv REGULATOR OF
NONSENSE TRANSCRIPTS
1

(Homo sapiens) 		PF04851
(ResIII)
PF09416
(UPF1_Zn_bind)
PF13086
(AAA_11)
PF13087
(AAA_12) 		5 ALA A 770
ILE A 823
MET A 807
ILE A 790
ILE A 776
 None
 1.17A 3clbB-2wjvA:
undetectable		 3clbB-2wjvA:
21.03
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.
2wvg PYRUVATE
DECARBOXYLASE

(Zymomonas
mobilis) 		PF00205
(TPP_enzyme_M)
PF02775
(TPP_enzyme_C)
PF02776
(TPP_enzyme_N) 		5 ALA A 100
ILE A 170
ILE A 148
PRO A 145
ILE A  97
 None
 1.23A 3clbB-2wvgA:
undetectable		 3clbB-2wvgA:
23.92
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.
2xdr BETAINE ALDEHYDE
DEHYDROGENASE

(Pseudomonas
aeruginosa) 		PF00171
(Aldedh) 		5 ALA A 265
ASP A 264
PHE A 262
ILE A 431
ILE A 260
 None
 1.09A 3clbB-2xdrA:
undetectable		 3clbB-2xdrA:
22.00
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.
2ycb CLEAVAGE AND
POLYADENYLATION
SPECIFICITY FACTOR

(Methanothermobacter
thermautotrophicus) 		PF07521
(RMMBL)
PF10996
(Beta-Casp)
PF16661
(Lactamase_B_6)
PF17214
(KH_7) 		5 ILE A 495
ASP A 445
SER A 501
PRO A 441
ILE A 413
 None
 1.22A 3clbB-2ycbA:
undetectable		 3clbB-2ycbA:
22.58
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.
3afl OLIGO ALGINATE LYASE

(Agrobacterium
fabrum) 		PF07940
(Hepar_II_III)
PF16332
(DUF4962) 		5 ILE A 209
ASP A 469
PHE A 472
PRO A 322
ILE A 217
 None
 1.22A 3clbB-3aflA:
undetectable		 3clbB-3aflA:
20.55
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.
3aty PROSTAGLANDIN F2A
SYNTHASE

(Trypanosoma
cruzi) 		PF00724
(Oxidored_FMN) 		5 ILE A 139
THR A 156
ILE A 144
PRO A 145
PHE A 148
 None
 0.77A 3clbB-3atyA:
undetectable		 3clbB-3atyA:
21.12
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.
3cgd PYRIDINE
NUCLEOTIDE-DISULFIDE
OXIDOREDUCTASE,
CLASS I

(Bacillus
anthracis) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 ILE A 188
THR A 327
ILE A 299
PRO A 298
ILE A 329
 None
None
FAD  A 446 ( 4.0A)
NAD  A 818 (-4.0A)
None
 1.01A 3clbB-3cgdA:
undetectable		 3clbB-3cgdA:
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.
3dfr DIHYDROFOLATE
REDUCTASE

(Lactobacillus
casei) 		PF00186
(DHFR_1) 		5 ALA A   6
ASP A  26
PHE A  30
THR A  45
SER A  48
 MTX  A 164 (-3.8A)
MTX  A 164 ( 2.9A)
MTX  A 164 ( 4.0A)
NDP  A 163 (-3.4A)
MTX  A 164 (-3.5A)
 0.60A 3clbB-3dfrA:
18.4		 3clbB-3dfrA:
18.24
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.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		8 ALA A  16
ASP A  54
PHE A  58
SER A 111
ILE A 112
PRO A 113
PHE A 116
TYR A 170
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.0A)
RJ6  A 609 (-4.3A)
RJ6  A 609 ( 3.8A)
RJ6  A 609 (-4.8A)
None
None
NDP  A 610 ( 4.9A)
 0.71A 3clbB-3dg8A:
20.2		 3clbB-3dg8A:
22.34
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.
3eoj BACTERIOCHLOROPHYLL
A PROTEIN

(Prosthecochloris
aestuarii) 		PF02327
(BChl_A) 		5 ALA A 192
ILE A 293
PHE A 185
SER A 235
ILE A 200
 BCL  A 377 (-3.6A)
None
BCL  A 377 ( 4.2A)
BCL  A 376 ( 3.9A)
EDO  A 381 (-4.8A)
 1.12A 3clbB-3eojA:
undetectable		 3clbB-3eojA:
22.85
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.
3gwq D-SERINE DEAMINASE

(Paraburkholderia
xenovorans) 		PF01168
(Ala_racemase_N)
PF14031
(D-ser_dehydrat) 		5 ALA A 392
ILE A 359
ILE A 379
PRO A 380
ILE A 329
 None
 1.11A 3clbB-3gwqA:
undetectable		 3clbB-3gwqA:
22.80
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.
3hyv SULFIDE-QUINONE
REDUCTASE

(Aquifex
aeolicus) 		PF07992
(Pyr_redox_2) 		5 ALA A 323
THR A 296
ILE A 298
PRO A 299
ILE A 317
 None
None
None
None
FAD  A 441 (-4.6A)
 1.07A 3clbB-3hyvA:
undetectable		 3clbB-3hyvA:
20.81
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.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA X   7
ASP X  27
THR X  46
ILE X  50
TYR X  98
 N22  X 219 ( 3.6A)
N22  X 219 (-2.8A)
NDP  X 207 (-3.2A)
N22  X 219 (-4.6A)
None
 0.44A 3clbB-3i8aX:
18.1		 3clbB-3i8aX:
15.16
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.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		6 ALA A   8
PHE A  32
THR A  47
SER A  50
ILE A  51
TYR A 102
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 (-4.1A)
None
 0.86A 3clbB-3ia4A:
18.4		 3clbB-3ia4A:
17.43
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.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		6 ALA A   8
PHE A  32
THR A  47
SER A  50
ILE A  96
TYR A 102
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.1A)
NDP  A 163 (-3.4A)
NDP  A 163 ( 3.8A)
MTX  A 164 ( 4.2A)
None
 0.65A 3clbB-3ia4A:
18.4		 3clbB-3ia4A:
17.43
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3kjr DIHYDROFOLATE
REDUCTASE/THYMIDYLAT
E SYNTHASE

(Babesia bovis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		8 ALA A  16
ILE A  29
ASP A  37
THR A  69
SER A  72
ILE A  73
PRO A  74
TYR A 129
 NAP  A 512 (-3.7A)
NAP  A 512 (-4.5A)
None
NAP  A 512 (-3.6A)
NAP  A 512 ( 4.2A)
None
None
None
 0.78A 3clbB-3kjrA:
20.3		 3clbB-3kjrA:
39.70
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.
3mca ELONGATION FACTOR 1
ALPHA-LIKE PROTEIN

(Schizosaccharomyces
pombe) 		PF00009
(GTP_EFTU)
PF03143
(GTP_EFTU_D3) 		5 ASP A 392
SER A 321
ILE A 362
PRO A 361
ILE A 197
 None
 1.20A 3clbB-3mcaA:
undetectable		 3clbB-3mcaA:
20.52
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.
3nzr 2-DEHYDRO-3-DEOXYPHO
SPHOGLUCONATE
ALDOLASE

(Aliivibrio
fischeri) 		PF07071
(KDGP_aldolase) 		5 ALA A 205
ILE A 201
THR A 190
ILE A 217
ILE A 214
 None
 1.22A 3clbB-3nzrA:
undetectable		 3clbB-3nzrA:
18.90
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		9 ALA A  34
ILE A  47
ASP A  54
MET A  55
PHE A  58
THR A  86
SER A  89
ILE A 160
TYR A 166
 WRA  A 602 (-3.9A)
WRA  A 602 ( 4.5A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.7A)
WRA  A 602 (-3.9A)
NDP  A 601 ( 3.2A)
WRA  A 602 ( 4.2A)
WRA  A 602 ( 3.9A)
None
 0.68A 3clbB-3rg9A:
29.9		 3clbB-3rg9A:
60.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rg9 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
brucei) 		PF00186
(DHFR_1) 		9 ALA A  34
ILE A  47
ASP A  54
PHE A  58
THR A  86
SER A  89
PRO A  91
ILE A 160
TYR A 166
 WRA  A 602 (-3.9A)
WRA  A 602 ( 4.5A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.9A)
NDP  A 601 ( 3.2A)
WRA  A 602 ( 4.2A)
WRA  A 602 (-4.3A)
WRA  A 602 ( 3.9A)
None
 0.78A 3clbB-3rg9A:
29.9		 3clbB-3rg9A:
60.00
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.
3rmt 3-PHOSPHOSHIKIMATE
1-CARBOXYVINYLTRANSF
ERASE 1

(Bacillus
halodurans) 		PF00275
(EPSP_synthase) 		5 PHE A 423
THR A   7
ILE A   9
PRO A  10
ILE A 416
 None
None
None
SO4  A 456 (-4.4A)
None
 1.13A 3clbB-3rmtA:
undetectable		 3clbB-3rmtA:
21.86
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.
3rmv GLYCOGENIN-1

(Homo sapiens) 		PF01501
(Glyco_transf_8) 		5 ASP A 104
PHE A 213
SER A  25
ILE A 252
PHE A 253
 MN  A 263 ( 1.9A)
None
None
None
None
 1.23A 3clbB-3rmvA:
undetectable		 3clbB-3rmvA:
19.04
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.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		6 ALA A   8
ASP A  28
PHE A  32
THR A  47
SER A  50
ILE A  51
 MTX  A2001 ( 3.4A)
MTX  A2001 (-2.7A)
MTX  A2001 (-4.3A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 (-4.3A)
 0.76A 3clbB-3tq9A:
18.6		 3clbB-3tq9A:
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.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		6 ALA A   8
ASP A  28
PHE A  32
THR A  47
SER A  50
ILE A  96
 MTX  A2001 ( 3.4A)
MTX  A2001 (-2.7A)
MTX  A2001 (-4.3A)
NDP  A1001 (-3.1A)
NDP  A1001 ( 3.0A)
MTX  A2001 ( 4.2A)
 0.63A 3clbB-3tq9A:
18.6		 3clbB-3tq9A:
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.
3u4j NAD-DEPENDENT
ALDEHYDE
DEHYDROGENASE

(Sinorhizobium
meliloti) 		PF00171
(Aldedh) 		5 ALA A 281
ASP A 280
PHE A 278
ILE A 444
ILE A 276
 None
 1.22A 3clbB-3u4jA:
undetectable		 3clbB-3u4jA:
22.93
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3um6 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		10 ASP A  54
MET A  55
PHE A  58
THR A 108
SER A 111
ILE A 112
PRO A 113
PHE A 116
ILE A 164
TYR A 170
 1CY  A 609 (-2.9A)
1CY  A 609 ( 3.7A)
1CY  A 609 (-3.5A)
NDP  A 610 ( 3.4A)
1CY  A 609 ( 4.4A)
1CY  A 609 (-4.4A)
None
None
1CY  A 609 ( 4.0A)
None
 0.75A 3clbB-3um6A:
22.4		 3clbB-3um6A:
37.99
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		9 ALA A   8
ASP A  28
MET A  29
PHE A  32
THR A  53
SER A  56
ILE A  57
ILE A 111
TYR A 117
 None
None
None
None
SO4  A 201 (-3.7A)
None
None
None
None
 0.75A 3clbB-3vcoA:
19.1		 3clbB-3vcoA:
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		6 THR A  53
SER A  56
ILE A  57
PRO A  58
ILE A 111
TYR A 117
 SO4  A 201 (-3.7A)
None
None
None
None
None
 0.86A 3clbB-3vcoA:
19.1		 3clbB-3vcoA:
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		6 THR A  53
SER A  56
ILE A  57
PRO A  58
PHE A  61
TYR A 117
 SO4  A 201 (-3.7A)
None
None
None
None
None
 0.83A 3clbB-3vcoA:
19.1		 3clbB-3vcoA:
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.
3vil BETA-GLUCOSIDASE

(Neotermes
koshunensis) 		PF00232
(Glyco_hydro_1) 		5 ALA A 167
ILE A 232
THR A 328
ILE A 250
ILE A 226
 None
 1.18A 3clbB-3vilA:
undetectable		 3clbB-3vilA:
21.52
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.
3wjo OCTAPRENYL
DIPHOSPHATE SYNTHASE

(Escherichia
coli) 		PF00348
(polyprenyl_synt) 		5 ALA A  70
ILE A  21
MET A 122
ILE A 115
PHE A 114
 None
 1.23A 3clbB-3wjoA:
undetectable		 3clbB-3wjoA:
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.
4ay2 PROBABLE
ATP-DEPENDENT RNA
HELICASE DDX58

(Homo sapiens) 		PF00271
(Helicase_C)
PF04851
(ResIII)
PF11648
(RIG-I_C-RD) 		5 ALA A 558
ASP A 562
THR A 697
ILE A 660
ILE A 647
 None
 0.98A 3clbB-4ay2A:
undetectable		 3clbB-4ay2A:
22.56
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.
4dz4 AGMATINASE

(Burkholderia
thailandensis) 		PF00491
(Arginase) 		5 ALA A 144
ILE A 121
THR A 130
SER A  48
ILE A 137
 None
 1.20A 3clbB-4dz4A:
undetectable		 3clbB-4dz4A:
20.34
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.
4dz4 AGMATINASE

(Burkholderia
thailandensis) 		PF00491
(Arginase) 		5 ALA A 144
ILE A 121
THR A 130
SER A  48
TYR A 238
 None
 1.22A 3clbB-4dz4A:
undetectable		 3clbB-4dz4A:
20.34
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.
4ev4 CARBAPENEM-HYDROLIZI
NG BETA-LACTAMASE
SFC-1

(Serratia
fonticola) 		PF13354
(Beta-lactamase2) 		5 ALA A 185
ASP A 157
MET A 152
PHE A 160
TYR A 264
 EDO  A 403 (-3.6A)
EDO  A 403 ( 4.2A)
None
None
None
 1.17A 3clbB-4ev4A:
undetectable		 3clbB-4ev4A:
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.
4f3s PUTATIVE PERIPLASMIC
BINDING PROTEIN

(Salmonella
enterica) 		PF00497
(SBP_bac_3) 		5 ALA A 127
ASP A 196
SER A  19
PRO A  21
ILE A  76
 DAL  A 302 (-3.5A)
None
None
None
DAL  A 302 (-4.9A)
 1.19A 3clbB-4f3sA:
undetectable		 3clbB-4f3sA:
20.29
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.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		7 ALA X  12
PHE X  36
THR X  61
ILE X  65
PRO X  66
ILE X 123
TYR X 129
 NDP  X 302 ( 3.8A)
TOP  X 301 (-3.9A)
NDP  X 302 (-3.4A)
TOP  X 301 ( 4.3A)
TOP  X 301 (-4.8A)
TOP  X 301 ( 4.0A)
None
 0.60A 3clbB-4g8zX:
20.7		 3clbB-4g8zX:
17.32
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.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		7 ALA X  12
THR X  61
SER X  64
ILE X  65
PRO X  66
ILE X 123
TYR X 129
 NDP  X 302 ( 3.8A)
NDP  X 302 (-3.4A)
TOP  X 301 (-3.3A)
TOP  X 301 ( 4.3A)
TOP  X 301 (-4.8A)
TOP  X 301 ( 4.0A)
None
 0.83A 3clbB-4g8zX:
20.7		 3clbB-4g8zX:
17.32
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.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 ALA A  11
PHE A  36
THR A  58
ILE A  62
ILE A 112
TYR A 118
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
14Q  A 202 ( 4.8A)
14Q  A 202 ( 4.2A)
None
 0.67A 3clbB-4h96A:
19.3		 3clbB-4h96A:
19.85
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.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 ALA A  11
PHE A  36
THR A  58
ILE A  62
PRO A  63
TYR A 118
 14Q  A 202 ( 3.7A)
14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
14Q  A 202 ( 4.8A)
None
None
 0.80A 3clbB-4h96A:
19.3		 3clbB-4h96A:
19.85
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.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 PHE A  36
THR A  58
SER A  61
ILE A  62
ILE A 112
TYR A 118
 14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
14Q  A 202 (-3.9A)
14Q  A 202 ( 4.8A)
14Q  A 202 ( 4.2A)
None
 0.67A 3clbB-4h96A:
19.3		 3clbB-4h96A:
19.85
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.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 PHE A  36
THR A  58
SER A  61
ILE A  62
PRO A  63
TYR A 118
 14Q  A 202 (-4.0A)
NDP  A 201 (-3.7A)
14Q  A 202 (-3.9A)
14Q  A 202 ( 4.8A)
None
None
 0.96A 3clbB-4h96A:
19.3		 3clbB-4h96A:
19.85
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		8 ALA A  11
MET A  33
PHE A  36
THR A  58
ILE A  62
PHE A  66
ILE A 121
TYR A 127
 14Q  A 302 ( 3.4A)
14Q  A 302 (-4.0A)
14Q  A 302 (-3.8A)
NDP  A 301 (-3.5A)
14Q  A 302 (-4.2A)
14Q  A 302 (-3.7A)
14Q  A 302 ( 4.0A)
None
 0.87A 3clbB-4h98A:
19.0		 3clbB-4h98A:
23.78
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		8 ALA A  11
MET A  33
PHE A  36
THR A  58
SER A  61
ILE A  62
ILE A 121
TYR A 127
 14Q  A 302 ( 3.4A)
14Q  A 302 (-4.0A)
14Q  A 302 (-3.8A)
NDP  A 301 (-3.5A)
14Q  A 302 (-2.6A)
14Q  A 302 (-4.2A)
14Q  A 302 ( 4.0A)
None
 0.87A 3clbB-4h98A:
19.0		 3clbB-4h98A:
23.78
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		6 ALA A  11
THR A  58
ILE A  62
PRO A  63
PHE A  66
TYR A 127
 14Q  A 302 ( 3.4A)
NDP  A 301 (-3.5A)
14Q  A 302 (-4.2A)
14Q  A 302 (-4.4A)
14Q  A 302 (-3.7A)
None
 0.77A 3clbB-4h98A:
19.0		 3clbB-4h98A:
23.78
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		6 ALA A  11
THR A  58
SER A  61
ILE A  62
PRO A  63
TYR A 127
 14Q  A 302 ( 3.4A)
NDP  A 301 (-3.5A)
14Q  A 302 (-2.6A)
14Q  A 302 (-4.2A)
14Q  A 302 (-4.4A)
None
 0.91A 3clbB-4h98A:
19.0		 3clbB-4h98A:
23.78
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.
4jjn HISTONE H2A.2
HISTONE H2B.2

(Saccharomyces
cerevisiae) 		PF00125
(Histone)
PF16211
(Histone_H2A_C) 		5 ALA C  70
ILE C  80
SER D  61
ILE D  64
ILE C  63
 None
 1.20A 3clbB-4jjnC:
undetectable		 3clbB-4jjnC:
14.07
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.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		8 ALA A   7
ILE A  20
ASP A  27
PHE A  31
THR A  46
SER A  49
ILE A  94
TYR A 100
 TMQ  A 202 ( 3.5A)
NDP  A 201 (-4.0A)
TMQ  A 202 ( 2.7A)
TMQ  A 202 (-4.0A)
NDP  A 201 (-3.4A)
NDP  A 201 (-3.6A)
TMQ  A 202 ( 3.8A)
None
 0.65A 3clbB-4m2xA:
18.1		 3clbB-4m2xA:
20.04
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.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		5 ILE A  20
THR A  46
SER A  49
PRO A  51
TYR A 100
 NDP  A 201 (-4.0A)
NDP  A 201 (-3.4A)
NDP  A 201 (-3.6A)
TMQ  A 202 (-4.2A)
None
 0.95A 3clbB-4m2xA:
18.1		 3clbB-4m2xA:
20.04
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.
4n54 INOSITOL
DEHYDROGENASE

(Lactobacillus
casei) 		PF01408
(GFO_IDH_MocA)
PF02894
(GFO_IDH_MocA_C) 		5 ALA A  88
ILE A  74
ILE A 101
PRO A 100
ILE A 115
 None
 0.97A 3clbB-4n54A:
undetectable		 3clbB-4n54A:
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.
4ofw PROTEIN DJ-1 HOMOLOG
D

(Arabidopsis
thaliana) 		PF01965
(DJ-1_PfpI) 		5 ILE A  32
ILE A 182
PRO A  23
PHE A 181
ILE A 193
 None
 1.17A 3clbB-4ofwA:
undetectable		 3clbB-4ofwA:
22.26
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.
4ox9 16S RRNA
(ADENINE(1408)-N(1))
-METHYLTRANSFERASE

(Escherichia
coli) 		PF02390
(Methyltransf_4) 		5 ALA Y  43
ILE Y  68
PHE Y  50
ILE Y   3
ILE Y  52
 None
 1.07A 3clbB-4ox9Y:
undetectable		 3clbB-4ox9Y:
17.82
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.
4p68 DIHYDROFOLATE
REDUCTASE

(Escherichia
coli) 		PF00186
(DHFR_1) 		8 ALA A   7
ASP A  27
PHE A  31
THR A  46
SER A  49
ILE A  50
ILE A  94
TYR A 100
 MTX  A 201 ( 4.0A)
MTX  A 201 (-3.0A)
MTX  A 201 (-4.1A)
NAP  A 202 (-3.2A)
MTX  A 201 ( 3.7A)
MTX  A 201 (-4.7A)
MTX  A 201 ( 4.3A)
None
 0.64A 3clbB-4p68A:
18.9		 3clbB-4p68A:
17.62
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.
4s13 FERULIC ACID
DECARBOXYLASE 1

(Saccharomyces
cerevisiae) 		PF01977
(UbiD) 		5 ILE A 465
ASP A 408
ILE A 349
PRO A 348
ILE A 411
 None
 1.22A 3clbB-4s13A:
undetectable		 3clbB-4s13A:
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.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		6 ALA A   7
PHE A  48
THR A  63
SER A  66
ILE A  67
TYR A 117
 NAP  A 201 (-3.7A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
PEG  A 202 ( 4.9A)
None
 0.72A 3clbB-5dxvA:
9.1		 3clbB-5dxvA:
15.28
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.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		6 ALA A   7
PHE A  48
THR A  63
SER A  66
ILE A 111
TYR A 117
 NAP  A 201 (-3.7A)
PEG  A 202 ( 3.7A)
NAP  A 201 (-3.7A)
NAP  A 201 ( 4.9A)
None
None
 0.55A 3clbB-5dxvA:
9.1		 3clbB-5dxvA:
15.28
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.
5dz6 POLYKETIDE
BIOSYNTHESIS MALONYL
COA-ACYL CARRIER
PROTEIN TRANSACYLASE
PKSC

(Bacillus
subtilis) 		PF00698
(Acyl_transf_1) 		5 SER A 217
ILE A 218
PRO A 219
PHE A  82
ILE A  73
 None
 0.91A 3clbB-5dz6A:
undetectable		 3clbB-5dz6A:
19.24
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.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 5 ALA B 580
ILE B 534
PHE B 586
SER B 514
ILE B 508
 None
 1.23A 3clbB-5efnB:
undetectable		 3clbB-5efnB:
21.03
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.
5fda DIHYDROFOLATE
REDUCTASE

(Yersinia pestis) 		PF00186
(DHFR_1) 		5 ALA A   8
THR A  47
SER A  50
ILE A  51
TYR A 101
 None
 0.51A 3clbB-5fdaA:
13.0		 3clbB-5fdaA:
18.71
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.
5ll7 BETA-LACTAMASE

(Escherichia
coli) 		no annotation 5 ALA A 185
ASP A 157
MET A 152
PHE A 160
TYR A 264
 None
 1.18A 3clbB-5ll7A:
undetectable		 3clbB-5ll7A:
11.00
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.
5m95 DIVALENT METAL
CATION TRANSPORTER
MNTH

(Staphylococcus
capitis) 		PF01566
(Nramp) 		5 ALA A 134
ILE A 141
ILE A 144
ILE A 381
TYR A 295
 None
 1.08A 3clbB-5m95A:
undetectable		 3clbB-5m95A:
21.02
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  10
ASP A  31
PHE A  35
THR A  83
SER A  86
PHE A  91
TYR A 157
 73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
73X  A 704 (-3.2A)
NDP  A 702 (-3.2A)
NDP  A 702 (-3.8A)
73X  A 704 ( 4.2A)
None
 0.76A 3clbB-5t0lA:
16.9		 3clbB-5t0lA:
44.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  10
ASP A  31
THR A  83
SER A  86
PRO A  88
PHE A  91
TYR A 157
 73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
NDP  A 702 (-3.2A)
NDP  A 702 (-3.8A)
73X  A 704 (-4.0A)
73X  A 704 ( 4.2A)
None
 0.82A 3clbB-5t0lA:
16.9		 3clbB-5t0lA:
44.80
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.
5teb RECOGNITION OF
PERONOSPORA
PARASITICA 1

(Arabidopsis
thaliana) 		PF01582
(TIR) 		5 ALA A 220
ILE A 168
THR A 181
PHE A  97
ILE A 191
 None
 0.99A 3clbB-5tebA:
undetectable		 3clbB-5tebA:
14.62
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.
5ze4 DIHYDROXY-ACID
DEHYDRATASE,
CHLOROPLASTIC

(Arabidopsis
thaliana) 		no annotation 5 ALA A 481
ILE A 528
ILE A 510
PRO A 509
ILE A 450
 None
 1.23A 3clbB-5ze4A:
2.0		 3clbB-5ze4A:
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.
6b4e NUCLEOPORIN GLE1

(Saccharomyces
cerevisiae) 		no annotation 5 ASP B 390
PRO B 380
PHE B 385
ILE B 465
TYR B 512
 None
 0.94A 3clbB-6b4eB:
undetectable		 3clbB-6b4eB:
9.00
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.
6cfw MONOVALENT CATION/H+
ANTIPORTER SUBUNIT D

(Pyrococcus
furiosus) 		no annotation 5 ALA H  33
ILE H 119
SER H 245
PRO H 243
ILE H 103
 None
 0.94A 3clbB-6cfwH:
undetectable		 3clbB-6cfwH:
9.79
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 8 ALA A   8
ILE A  21
ASP A  28
PHE A  32
THR A  47
SER A  50
ILE A  92
TYR A  98
 NAP  A 201 (-3.9A)
NAP  A 201 (-3.8A)
MMV  A 202 (-2.9A)
MMV  A 202 (-3.7A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
MMV  A 202 ( 4.2A)
None
 0.73A 3clbB-6cxmA:
18.0		 3clbB-6cxmA:
8.64
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 5 ILE A  21
THR A  47
SER A  50
PRO A  52
TYR A  98
 NAP  A 201 (-3.8A)
NAP  A 201 (-3.3A)
NAP  A 201 ( 3.9A)
MMV  A 202 ( 4.6A)
None
 0.99A 3clbB-6cxmA:
18.0		 3clbB-6cxmA:
8.64
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.
6ejb XYLOSYLTRANSFERASE 1

(Homo sapiens) 		no annotation 5 PHE A 596
ILE A 328
PHE A 418
ILE A 349
TYR A 617
 None
 1.21A 3clbB-6ejbA:
undetectable		 3clbB-6ejbA:
10.51