SIMILAR PATTERNS OF AMINO ACIDS FOR 3DAT_A_MTXA201

List of similar pattern of amino acids derived from ASSAM search

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

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

(Trypanosoma
cruzi) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 ALA A 465
LEU A 429
GLN A 439
LEU A 445
PHE A 454
 None
 1.10A 3datA-1aogA:
undetectable		 3datA-1aogA:
14.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		6 ALA A   9
LEU A  22
GLU A  30
LEU A  67
ARG A  70
TYR A 121
 HBI  A 198 ( 3.6A)
NAP  A 191 ( 4.7A)
HBI  A 198 (-3.0A)
None
None
None
 0.69A 3datA-1dr6A:
21.3		 3datA-1dr6A:
32.28
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		6 ALA A   9
LEU A  22
ILE A  60
LEU A  67
ARG A  70
TYR A 121
 HBI  A 198 ( 3.6A)
NAP  A 191 ( 4.7A)
None
None
None
None
 0.86A 3datA-1dr6A:
21.3		 3datA-1dr6A:
32.28
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.
1e6v METHYL-COENZYME M
REDUCTASE I BETA
SUBUNIT
METHYL-COENZYME M
REDUCTASE I GAMMA
SUBUNIT

(Methanopyrus
kandleri) 		PF02240
(MCR_gamma)
PF02241
(MCR_beta)
PF02783
(MCR_beta_N) 		5 ALA C 106
GLN B 326
VAL C 116
ILE C  89
LEU C 134
 None
 0.97A 3datA-1e6vC:
undetectable		 3datA-1e6vC:
21.54
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.
1ezv CYTOCHROME C1

(Saccharomyces
cerevisiae) 		PF02167
(Cytochrom_C1) 		5 ALA D 259
LEU D 255
LEU D 107
VAL D 110
ARG D  98
 None
 1.15A 3datA-1ezvD:
undetectable		 3datA-1ezvD:
19.28
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.
1gmi PROTEIN KINASE C,
EPSILON TYPE

(Rattus rattus) 		PF00168
(C2) 		5 LEU A  44
VAL A  73
ILE A 129
LEU A 131
PHE A 102
 None
 0.94A 3datA-1gmiA:
undetectable		 3datA-1gmiA:
18.29
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.
1h4u NIDOGEN-1

(Mus musculus) 		PF07474
(G2F) 		5 GLN A 505
VAL A 408
ILE A 412
LEU A 454
PHE A 423
 None
 1.19A 3datA-1h4uA:
undetectable		 3datA-1h4uA:
20.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1mx3 C-TERMINAL BINDING
PROTEIN 1

(Homo sapiens) 		PF00389
(2-Hacid_dh)
PF02826
(2-Hacid_dh_C) 		5 LEU A 310
GLU A 272
VAL A 270
ILE A 284
ARG A 283
 None
 1.18A 3datA-1mx3A:
undetectable		 3datA-1mx3A:
18.61
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1n7f AMPA RECEPTOR
INTERACTING PROTEIN
GRIP

(Rattus
norvegicus) 		PF00595
(PDZ) 		5 LEU A 748
LEU A 739
GLN A 740
ILE A 696
LEU A 732
 None
 1.08A 3datA-1n7fA:
undetectable		 3datA-1n7fA:
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.
1o1y CONSERVED
HYPOTHETICAL PROTEIN
TM1158

(Thermotoga
maritima) 		PF00117
(GATase) 		5 LEU A 221
LEU A  85
VAL A 168
ILE A 174
PHE A 125
 None
 1.07A 3datA-1o1yA:
undetectable		 3datA-1o1yA:
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.
1odo PUTATIVE CYTOCHROME
P450 154A1

(Streptomyces
coelicolor) 		PF00067
(p450) 		5 ALA A 367
LEU A 144
GLN A 253
LEU A 259
PHE A 372
 None
 0.99A 3datA-1odoA:
undetectable		 3datA-1odoA:
16.75
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1qd9 PURINE REGULATORY
PROTEIN YABJ

(Bacillus
subtilis) 		PF01042
(Ribonuc_L-PSP) 		5 ALA A 101
VAL A  71
ILE A 118
LEU A  57
PHE A  95
 None
 1.10A 3datA-1qd9A:
undetectable		 3datA-1qd9A:
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.
1rqj GERANYLTRANSTRANSFER
ASE

(Escherichia
coli) 		PF00348
(polyprenyl_synt) 		5 ALA A  89
LEU A 146
LEU A 213
VAL A  73
LEU A 206
 None
 1.07A 3datA-1rqjA:
undetectable		 3datA-1rqjA:
18.09
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1u70 DIHYDROFOLATE
REDUCTASE

(Mus musculus) 		PF00186
(DHFR_1) 		6 ALA A   9
GLU A  30
ILE A  60
LEU A  67
ARG A  70
TYR A 121
 NDP  A 188 (-3.6A)
MTX  A 187 (-3.0A)
MTX  A 187 ( 4.2A)
MTX  A 187 ( 4.5A)
MTX  A 187 (-3.1A)
None
 0.75A 3datA-1u70A:
21.0		 3datA-1u70A:
33.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1u71 DIHYDROFOLATE
REDUCTASE

(Homo sapiens) 		PF00186
(DHFR_1) 		6 ALA A   9
GLU A  30
ILE A  60
LEU A  67
ARG A  70
TYR A 121
 MXA  A 187 (-3.6A)
MXA  A 187 (-2.9A)
MXA  A 187 ( 4.7A)
None
None
None
 0.78A 3datA-1u71A:
21.2		 3datA-1u71A:
33.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zcz BIFUNCTIONAL PURINE
BIOSYNTHESIS PROTEIN
PURH

(Thermotoga
maritima) 		PF01808
(AICARFT_IMPCHas)
PF02142
(MGS) 		5 ALA A  45
LEU A   8
VAL A   6
ILE A  17
LEU A 120
 None
 1.12A 3datA-1zczA:
undetectable		 3datA-1zczA:
15.02
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		5 ALA A   7
LEU A  20
ILE A  50
LEU A  54
ARG A  57
 None
None
SO4  A3486 ( 4.8A)
SO4  A3486 (-4.2A)
SO4  A3484 (-3.3A)
 0.63A 3datA-1zdrA:
25.7		 3datA-1zdrA:
52.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		5 ALA A   7
LEU A  20
LEU A  28
LEU A  54
ARG A  57
 None
None
SO4  A3486 ( 4.8A)
SO4  A3486 (-4.2A)
SO4  A3484 (-3.3A)
 0.64A 3datA-1zdrA:
25.7		 3datA-1zdrA:
52.73
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		6 ALA A  15
LEU A  45
ILE A 121
LEU A 128
ARG A 131
TYR A 179
 CP7  A1240 (-3.7A)
NDP  A1239 (-4.8A)
MES  A1241 ( 4.1A)
MES  A1241 (-4.5A)
MES  A1241 (-2.7A)
None
 0.79A 3datA-2blbA:
20.6		 3datA-2blbA:
25.71
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.
2eno SYNAPTOJANIN-2-BINDI
NG PROTEIN

(Homo sapiens) 		PF00595
(PDZ) 		5 ALA A  95
LEU A  30
LEU A 101
VAL A  75
ILE A  34
 None
 0.95A 3datA-2enoA:
undetectable		 3datA-2enoA:
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.
2fge ZINC METALLOPROTEASE
(INSULINASE FAMILY)

(Arabidopsis
thaliana) 		PF00675
(Peptidase_M16)
PF05193
(Peptidase_M16_C)
PF08367
(M16C_assoc) 		5 LEU A 666
GLN A 667
ILE A 644
LEU A 752
PHE A 597
 None
 0.93A 3datA-2fgeA:
undetectable		 3datA-2fgeA:
9.59
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.
2g3n ALPHA-GLUCOSIDASE

(Sulfolobus
solfataricus) 		PF01055
(Glyco_hydro_31)
PF13802
(Gal_mutarotas_2) 		5 ALA A 410
LEU A 319
ILE A 306
LEU A 310
ARG A 392
 None
 1.10A 3datA-2g3nA:
undetectable		 3datA-2g3nA:
11.65
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.
2gw1 MITOCHONDRIAL
PRECURSOR PROTEINS
IMPORT RECEPTOR

(Saccharomyces
cerevisiae) 		PF00515
(TPR_1)
PF13181
(TPR_8)
PF13432
(TPR_16) 		5 LEU A 359
GLU A 313
GLN A 315
ILE A 331
LEU A 283
 None
 1.11A 3datA-2gw1A:
undetectable		 3datA-2gw1A:
14.23
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.
2h2q BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Trypanosoma
cruzi) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  28
ILE A  84
LEU A  91
ARG A  94
TYR A 160
 NAP  A 523 (-3.7A)
None
None
None
None
 0.90A 3datA-2h2qA:
19.1		 3datA-2h2qA:
16.15
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.
2it4 CARBONIC ANHYDRASE 1

(Homo sapiens) 		PF00194
(Carb_anhydrase) 		5 LEU A 118
LEU A 157
GLN A 158
VAL A 160
PHE A  66
 None
 1.17A 3datA-2it4A:
undetectable		 3datA-2it4A:
22.27
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.
2jik SYNAPTOJANIN-2
BINDING PROTEIN

(Homo sapiens) 		PF00595
(PDZ) 		5 ALA A  88
LEU A  23
LEU A  94
VAL A  68
ILE A  27
 None
 1.13A 3datA-2jikA:
undetectable		 3datA-2jikA:
20.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2nc8 LIPOPROTEIN LPPM

(Mycobacterium
tuberculosis) 		no annotation 5 ALA A 125
LEU A 110
LEU A 139
GLN A 161
ILE A  44
 None
 1.08A 3datA-2nc8A:
undetectable		 3datA-2nc8A:
19.79
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.
2o2g DIENELACTONE
HYDROLASE

(Trichormus
variabilis) 		PF01738
(DLH) 		5 ALA A  65
LEU A  27
LEU A 104
VAL A 115
ILE A  69
 None
 1.13A 3datA-2o2gA:
undetectable		 3datA-2o2gA:
19.64
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.
2oip CHAIN A, CRYSTAL
STRUCTURE OF DHFR

(Cryptosporidium
hominis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		7 ALA A  11
LEU A  25
LEU A  33
ILE A  62
LEU A  67
ARG A  70
TYR A 119
 MTX  A 605 ( 3.6A)
MTX  A 605 ( 4.6A)
MTX  A 605 ( 4.0A)
MTX  A 605 ( 4.6A)
MTX  A 605 ( 4.4A)
MTX  A 605 ( 3.1A)
None
 0.60A 3datA-2oipA:
21.1		 3datA-2oipA:
16.77
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.
2pjz HYPOTHETICAL PROTEIN
ST1066

(Sulfurisphaera
tokodaii) 		PF00005
(ABC_tran) 		5 ALA A  49
LEU A   4
VAL A   7
ILE A  35
LEU A 204
 None
 1.15A 3datA-2pjzA:
undetectable		 3datA-2pjzA:
21.93
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qk8 DIHYDROFOLATE
REDUCTASE

(Bacillus
anthracis) 		PF00186
(DHFR_1) 		11 ALA A   8
GLU A  28
LEU A  29
GLN A  30
VAL A  32
ILE A  51
ARG A  53
LEU A  55
ARG A  58
PHE A  96
TYR A 102
 MTX  A 200 ( 3.4A)
MTX  A 200 ( 2.8A)
MTX  A 200 ( 4.3A)
MTX  A 200 ( 4.5A)
MTX  A 200 ( 4.7A)
MTX  A 200 ( 4.2A)
MTX  A 200 ( 3.5A)
MTX  A 200 ( 4.1A)
MTX  A 200 ( 2.8A)
MTX  A 200 ( 3.9A)
None
 0.48A 3datA-2qk8A:
29.2		 3datA-2qk8A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qk8 DIHYDROFOLATE
REDUCTASE

(Bacillus
anthracis) 		PF00186
(DHFR_1) 		11 ALA A   8
LEU A  21
GLU A  28
LEU A  29
VAL A  32
ILE A  51
ARG A  53
LEU A  55
ARG A  58
PHE A  96
TYR A 102
 MTX  A 200 ( 3.4A)
MTX  A 200 ( 4.5A)
MTX  A 200 ( 2.8A)
MTX  A 200 ( 4.3A)
MTX  A 200 ( 4.7A)
MTX  A 200 ( 4.2A)
MTX  A 200 ( 3.5A)
MTX  A 200 ( 4.1A)
MTX  A 200 ( 2.8A)
MTX  A 200 ( 3.9A)
None
 0.51A 3datA-2qk8A:
29.2		 3datA-2qk8A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		5 ALA A  11
LEU A  32
LEU A  61
ARG A  64
TYR A 108
 VG9  A1168 ( 3.8A)
VG9  A1168 (-4.7A)
VG9  A1168 ( 4.4A)
VG9  A1168 ( 3.7A)
None
 0.93A 3datA-2w3wA:
23.7		 3datA-2w3wA:
33.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2w9s DIHYDROFOLATE
REDUCTASE TYPE 1
FROM TN4003

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		8 ALA A   7
LEU A  20
LEU A  28
ILE A  50
LEU A  54
ARG A  57
PHE A  92
TYR A  98
 TOP  A1160 ( 3.6A)
TOP  A1160 ( 4.2A)
TOP  A1160 ( 4.6A)
TOP  A1160 (-4.4A)
None
None
TOP  A1160 ( 3.9A)
None
 0.61A 3datA-2w9sA:
25.6		 3datA-2w9sA:
44.24
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.
2wba TRYPANOTHIONE
REDUCTASE

(Trypanosoma
brucei) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 ALA A 465
LEU A 429
GLN A 439
LEU A 445
PHE A 454
 None
 1.05A 3datA-2wbaA:
undetectable		 3datA-2wbaA:
16.29
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2z7x TOLL-LIKE RECEPTOR
2, VARIABLE
LYMPHOCYTE RECEPTOR
B

(Eptatretus
burgeri;
Homo sapiens) 		PF11921
(DUF3439)
PF13855
(LRR_8) 		5 LEU A 522
LEU A 492
VAL A 514
ILE A 528
LEU A 530
 None
 1.13A 3datA-2z7xA:
undetectable		 3datA-2z7xA:
13.94
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.
3ayx MEMBRANE-BOUND
HYDROGENASE LARGE
SUBUNIT
MEMBRANE-BOUND
HYDROGENASE SMALL
SUBUNIT

(Hydrogenovibrio
marinus) 		PF00374
(NiFeSe_Hases)
PF01058
(Oxidored_q6)
PF14720
(NiFe_hyd_SSU_C) 		5 ALA A 128
ILE A 171
ARG A 170
LEU B  43
PHE A 183
 None
 1.14A 3datA-3ayxA:
undetectable		 3datA-3ayxA:
14.42
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.
3bga BETA-GALACTOSIDASE

(Bacteroides
thetaiotaomicron) 		PF00703
(Glyco_hydro_2)
PF02836
(Glyco_hydro_2_C)
PF02837
(Glyco_hydro_2_N)
PF02929
(Bgal_small_N)
PF16353
(DUF4981) 		5 ALA A 936
LEU A 985
LEU A1018
VAL A 946
LEU A 778
 None
 0.99A 3datA-3bgaA:
undetectable		 3datA-3bgaA:
9.68
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.
3ci0 PSEUDOPILIN GSPK

(Escherichia
coli) 		PF03934
(T2SSK) 		5 ALA K  94
LEU K  67
LEU K  59
ARG K 299
PHE K 278
 None
 1.11A 3datA-3ci0K:
undetectable		 3datA-3ci0K:
18.03
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3dfr DIHYDROFOLATE
REDUCTASE

(Lactobacillus
casei) 		PF00186
(DHFR_1) 		5 ALA A   6
LEU A  19
LEU A  27
LEU A  54
ARG A  57
 MTX  A 164 (-3.8A)
MTX  A 164 (-4.5A)
MTX  A 164 ( 4.5A)
MTX  A 164 ( 4.4A)
MTX  A 164 ( 2.9A)
 0.59A 3datA-3dfrA:
25.0		 3datA-3dfrA:
38.32
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.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		6 ALA A  16
LEU A  46
ILE A 112
LEU A 119
ARG A 122
TYR A 170
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.8A)
RJ6  A 609 (-4.8A)
RJ6  A 609 (-4.4A)
None
NDP  A 610 ( 4.9A)
 0.82A 3datA-3dg8A:
20.4		 3datA-3dg8A:
24.55
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.
3hmj FATTY ACID SYNTHASE
SUBUNIT ALPHA

(Saccharomyces
cerevisiae) 		PF00109
(ketoacyl-synt)
PF01648
(ACPS)
PF02801
(Ketoacyl-synt_C) 		5 LEU A1009
VAL A1018
ILE A1665
ARG A1669
LEU A1394
 None
 1.12A 3datA-3hmjA:
undetectable		 3datA-3hmjA:
6.38
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		9 ALA X   7
LEU X  20
LEU X  28
VAL X  31
ILE X  50
LEU X  54
ARG X  57
PHE X  92
TYR X  98
 N22  X 219 ( 3.6A)
N22  X 219 ( 4.6A)
N22  X 219 (-4.4A)
None
N22  X 219 (-4.6A)
None
None
N22  X 219 ( 3.7A)
None
 0.66A 3datA-3i8aX:
25.5		 3datA-3i8aX:
46.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ia4 DIHYDROFOLATE
REDUCTASE

(Moritella
profunda) 		PF00186
(DHFR_1) 		9 ALA A   8
GLU A  28
LEU A  29
GLN A  30
ILE A  51
ARG A  53
LEU A  55
ARG A  58
TYR A 102
 MTX  A 164 ( 3.7A)
MTX  A 164 (-2.9A)
MTX  A 164 (-4.0A)
MTX  A 164 (-4.3A)
MTX  A 164 (-4.1A)
MTX  A 164 (-3.8A)
MTX  A 164 ( 4.4A)
MTX  A 164 (-2.9A)
None
 0.50A 3datA-3ia4A:
27.0		 3datA-3ia4A:
45.06
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.
3iwa FAD-DEPENDENT
PYRIDINE
NUCLEOTIDE-DISULPHID
E OXIDOREDUCTASE

(Desulfovibrio
vulgaris) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 ALA A 265
LEU A 261
LEU A 116
ILE A 100
LEU A 111
 None
 1.17A 3datA-3iwaA:
undetectable		 3datA-3iwaA:
17.76
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix9 DIHYDROFOLATE
REDUCTASE

(Streptococcus
pneumoniae) 		PF00186
(DHFR_1) 		5 ALA A  10
LEU A  23
GLU A  30
LEU A  31
GLN A  32
 MTX  A 200 (-3.8A)
NDP  A 193 ( 4.1A)
MTX  A 200 (-2.7A)
MTX  A 200 ( 4.1A)
None
 1.01A 3datA-3ix9A:
25.6		 3datA-3ix9A:
37.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix9 DIHYDROFOLATE
REDUCTASE

(Streptococcus
pneumoniae) 		PF00186
(DHFR_1) 		6 ALA A  10
LEU A  23
GLU A  30
LEU A  31
LEU A  58
ARG A  61
 MTX  A 200 (-3.8A)
NDP  A 193 ( 4.1A)
MTX  A 200 (-2.7A)
MTX  A 200 ( 4.1A)
MTX  A 200 ( 4.0A)
MTX  A 200 (-2.9A)
 0.60A 3datA-3ix9A:
25.6		 3datA-3ix9A:
37.17
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.
3kjr DIHYDROFOLATE
REDUCTASE/THYMIDYLAT
E SYNTHASE

(Babesia bovis) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  16
ILE A  73
LEU A  80
ARG A  83
TYR A 129
 NAP  A 512 (-3.7A)
None
None
None
None
 0.73A 3datA-3kjrA:
20.6		 3datA-3kjrA:
13.87
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.
3mzb NICKEL-BINDING
PERIPLASMIC PROTEIN

(Escherichia
coli) 		PF00496
(SBP_bac_5) 		5 ALA A  84
LEU A  37
GLN A 119
VAL A 110
LEU A 122
 None
 1.17A 3datA-3mzbA:
undetectable		 3datA-3mzbA:
14.85
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.
3oxn PUTATIVE
TRANSCRIPTIONAL
REGULATOR, LYSR
FAMILY

(Vibrio
parahaemolyticus) 		PF03466
(LysR_substrate) 		5 ALA A 126
LEU A 152
GLN A 153
ILE A 294
LEU A 161
 None
 1.17A 3datA-3oxnA:
undetectable		 3datA-3oxnA:
19.92
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.
3p8c NCK-ASSOCIATED
PROTEIN 1

(Homo sapiens) 		PF09735
(Nckap1) 		5 LEU B 310
ILE B 145
ARG B 149
LEU B 295
PHE B 264
 None
 1.01A 3datA-3p8cB:
undetectable		 3datA-3p8cB:
8.46
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pdw UNCHARACTERIZED
HYDROLASE YUTF

(Bacillus
subtilis) 		PF13242
(Hydrolase_like)
PF13344
(Hydrolase_6) 		5 LEU A 204
VAL A 206
ILE A 258
LEU A  34
PHE A  30
 None
 0.98A 3datA-3pdwA:
undetectable		 3datA-3pdwA:
20.30
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pwz SHIKIMATE
DEHYDROGENASE 3

(Pseudomonas
putida) 		PF01488
(Shikimate_DH)
PF08501
(Shikimate_dh_N) 		5 ALA A 131
LEU A 214
LEU A 125
ILE A 110
LEU A 118
 None
 1.14A 3datA-3pwzA:
undetectable		 3datA-3pwzA:
20.43
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		6 ALA A   8
LEU A  21
LEU A  29
ILE A  51
LEU A  55
ARG A  58
 MTX  A2001 ( 3.4A)
MTX  A2001 (-4.4A)
MTX  A2001 (-3.9A)
MTX  A2001 (-4.3A)
MTX  A2001 ( 4.5A)
MTX  A2001 (-2.8A)
 0.54A 3datA-3tq9A:
25.7		 3datA-3tq9A:
38.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		5 ALA A   8
ILE A  57
LEU A  64
ARG A  67
TYR A 117
 None
 0.78A 3datA-3vcoA:
18.2		 3datA-3vcoA:
29.85
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.
4bqi ALPHA-GLUCAN
PHOSPHORYLASE 2,
CYTOSOLIC

(Arabidopsis
thaliana) 		PF00343
(Phosphorylase) 		5 ALA A  97
GLU A 129
LEU A  55
GLN A 128
LEU A 115
 None
 1.13A 3datA-4bqiA:
undetectable		 3datA-4bqiA:
11.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cjm FIBROBLAST GROWTH
FACTOR 18

(Homo sapiens) 		PF00167
(FGF) 		5 GLU A 131
LEU A 141
VAL A  97
ILE A  66
LEU A 108
 None
 1.15A 3datA-4cjmA:
undetectable		 3datA-4cjmA:
21.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		7 ALA X  12
LEU X  25
GLU X  32
ILE X  65
LEU X  72
ARG X  75
TYR X 129
 NDP  X 302 ( 3.8A)
TOP  X 301 ( 4.0A)
TOP  X 301 (-3.0A)
TOP  X 301 ( 4.3A)
None
None
None
 0.86A 3datA-4g8zX:
20.8		 3datA-4g8zX:
29.15
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.
4glx DNA LIGASE

(Escherichia
coli) 		PF01653
(DNA_ligase_aden)
PF03119
(DNA_ligase_ZBD)
PF03120
(DNA_ligase_OB)
PF12826
(HHH_2)
PF14520
(HHH_5) 		5 LEU A 538
LEU A 546
GLN A 547
VAL A 552
ILE A 517
 None
 1.05A 3datA-4glxA:
undetectable		 3datA-4glxA:
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.
4gs5 ACYL-COA SYNTHETASE
(AMP-FORMING)/AMP-AC
ID LIGASE II-LIKE
PROTEIN

(Dyadobacter
fermentans) 		PF00501
(AMP-binding) 		5 LEU A 161
LEU A 152
VAL A 172
ILE A 134
LEU A 147
 None
 1.06A 3datA-4gs5A:
undetectable		 3datA-4gs5A:
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.
4gul PIRIN

(Homo sapiens) 		PF02678
(Pirin)
PF05726
(Pirin_C) 		5 ALA A 218
LEU A 220
GLN A 209
VAL A 201
PHE A 238
 None
 1.11A 3datA-4gulA:
undetectable		 3datA-4gulA:
21.92
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 ALA A  11
GLU A  32
ILE A  62
LEU A  69
ARG A  72
TYR A 118
 14Q  A 202 ( 3.7A)
14Q  A 202 (-2.8A)
14Q  A 202 ( 4.8A)
None
None
None
 0.91A 3datA-4h96A:
18.0		 3datA-4h96A:
34.74
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.
4h98 DIHYDROFOLATE
REDUCTASE

([Candida]
glabrata) 		PF00186
(DHFR_1) 		7 ALA A  11
LEU A  25
GLU A  32
ILE A  62
LEU A  69
ARG A  72
TYR A 127
 14Q  A 302 ( 3.4A)
14Q  A 302 ( 4.1A)
14Q  A 302 (-2.8A)
14Q  A 302 (-4.2A)
None
None
None
 0.74A 3datA-4h98A:
18.9		 3datA-4h98A:
29.82
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.
4hd1 SQUALENE SYNTHASE
HPNC

(Alicyclobacillus
acidocaldarius) 		PF00494
(SQS_PSY) 		5 ALA A  46
ILE A  93
LEU A  98
PHE A 103
TYR A  69
 None
 1.19A 3datA-4hd1A:
undetectable		 3datA-4hd1A:
18.48
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.
4hea NADH-QUINONE
OXIDOREDUCTASE
SUBUNIT 11
NADH-QUINONE
OXIDOREDUCTASE
SUBUNIT 14

(Thermus
thermophilus) 		PF00361
(Proton_antipo_M)
PF00420
(Oxidored_q2) 		5 ALA N 144
LEU K  35
GLU N 112
LEU K  72
PHE N 137
 None
 1.17A 3datA-4heaN:
undetectable		 3datA-4heaN:
13.82
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.
4hk1 PROLIFERATING CELL
NUCLEAR ANTIGEN

(Drosophila
melanogaster) 		PF00705
(PCNA_N)
PF02747
(PCNA_C) 		5 LEU A  72
LEU A  37
GLN A  38
VAL A  48
ILE A  15
 None
 1.07A 3datA-4hk1A:
undetectable		 3datA-4hk1A:
18.70
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.
4htp DNA LIGASE 4

(Homo sapiens) 		PF04675
(DNA_ligase_A_N) 		5 LEU A 152
LEU A 186
GLN A 183
ILE A  84
LEU A  89
 None
 1.18A 3datA-4htpA:
undetectable		 3datA-4htpA:
18.18
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4kdi UBIQUITIN
THIOESTERASE OTU1

(Saccharomyces
cerevisiae) 		no annotation 5 LEU C  22
LEU C  47
GLN C  48
VAL C  33
ARG C  44
 None
 1.17A 3datA-4kdiC:
undetectable		 3datA-4kdiC:
20.27
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4m7v DIHYDROFOLATE
REDUCTASE

(Enterococcus
faecalis) 		PF00186
(DHFR_1) 		5 ALA A   7
LEU A  20
LEU A  28
LEU A  55
ARG A  58
 RAR  A 200 ( 3.6A)
RAR  A 200 ( 3.7A)
RAR  A 200 (-3.8A)
RAR  A 200 (-4.2A)
RAR  A 200 ( 3.2A)
 0.67A 3datA-4m7vA:
25.2		 3datA-4m7vA:
42.11
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.
4nee AP-2 COMPLEX SUBUNIT
ALPHA-2

(Rattus
norvegicus) 		no annotation 5 ALA G 365
LEU G 356
GLN G 336
ILE G 317
LEU G 288
 None
 1.15A 3datA-4neeG:
undetectable		 3datA-4neeG:
16.49
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.
4p47 TRAP DICARBOXYLATE
TRANSPORTER, DCTP
SUBUNIT

(Ochrobactrum
anthropi) 		PF03480
(DctP) 		5 ALA A 267
LEU A 144
VAL A 242
ILE A  32
PHE A  34
 None
 1.15A 3datA-4p47A:
undetectable		 3datA-4p47A:
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.
4pel PENICILLIN G ACYLASE
SUBUNIT ALPHA
PENICILLIN G ACYLASE
SUBUNIT BETA

(Kluyvera
cryocrescens) 		PF01804
(Penicil_amidase) 		6 ALA A 102
LEU B 553
GLN B 554
VAL B 555
ILE A  19
ARG A  26
 None
 1.05A 3datA-4pelA:
undetectable		 3datA-4pelA:
18.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4pfb C4-DICARBOXYLATE-BIN
DING PROTEIN

(Fusobacterium
nucleatum) 		PF03480
(DctP) 		5 ALA A 263
LEU A  43
VAL A  46
ILE A  85
LEU A  60
 None
 1.19A 3datA-4pfbA:
undetectable		 3datA-4pfbA:
17.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4qbu ZMAA

(Bacillus cereus) 		PF00698
(Acyl_transf_1) 		5 ALA A 187
LEU A 325
LEU A 386
ARG A 394
PHE A 369
 None
 1.13A 3datA-4qbuA:
undetectable		 3datA-4qbuA:
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.
4qk3 CARBONIC ANHYDRASE 2

(Homo sapiens) 		PF00194
(Carb_anhydrase) 		5 LEU A 118
LEU A 157
GLN A 158
VAL A 160
PHE A  66
 None
 1.13A 3datA-4qk3A:
undetectable		 3datA-4qk3A:
21.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4r8x URICASE

(Bacillus
fastidiosus) 		PF01014
(Uricase) 		5 ALA A 224
LEU A  22
GLU A 226
VAL A 144
TYR A 208
 None
 0.93A 3datA-4r8xA:
undetectable		 3datA-4r8xA:
21.43
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.
4tma DNA GYRASE SUBUNIT B

(Escherichia
coli) 		PF00986
(DNA_gyraseB_C)
PF01751
(Toprim) 		5 LEU B 580
VAL B 584
ILE B 707
LEU B 726
TYR B 611
 None
 1.06A 3datA-4tmaB:
undetectable		 3datA-4tmaB:
17.60
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.
4ud8 FAD-BINDING AND BBE
DOMAIN-CONTAINING
PROTEIN

(Arabidopsis
thaliana) 		PF01565
(FAD_binding_4)
PF08031
(BBE) 		5 GLU A 279
LEU A 275
ILE A 309
LEU A 267
TYR A 463
 None
 1.09A 3datA-4ud8A:
undetectable		 3datA-4ud8A:
12.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4zsl MITOGEN-ACTIVATED
PROTEIN KINASE 7

(Homo sapiens) 		PF00069
(Pkinase) 		5 ALA A 341
LEU A 245
LEU A 170
ILE A 251
LEU A 188
 None
 1.19A 3datA-4zslA:
undetectable		 3datA-4zslA:
18.58
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.
5a8r METHYL-COENZYME M
REDUCTASE II SUBUNIT
GAMMA
METHYL-COENZYME M
REDUCTASE II,
SUBUNIT BETA

(Methanothermobacter
marburgensis) 		PF02240
(MCR_gamma)
PF02241
(MCR_beta)
PF02783
(MCR_beta_N) 		5 ALA C 105
GLN B 325
VAL C 115
ILE C  88
LEU C 133
 None
 0.99A 3datA-5a8rC:
undetectable		 3datA-5a8rC:
19.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		5 ALA A   7
ILE A  67
LEU A  71
ARG A  74
TYR A 117
 NAP  A 201 (-3.7A)
PEG  A 202 ( 4.9A)
None
None
None
 0.73A 3datA-5dxvA:
15.3		 3datA-5dxvA:
33.91
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		5 LEU A  45
ILE A  67
LEU A  71
ARG A  74
TYR A 117
 PEG  A 202 (-4.2A)
PEG  A 202 ( 4.9A)
None
None
None
 1.04A 3datA-5dxvA:
15.3		 3datA-5dxvA:
33.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5e6s INTEGRIN ALPHA-L

(Homo sapiens) 		PF00092
(VWA)
PF01839
(FG-GAP)
PF08441
(Integrin_alpha2) 		5 ALA A 499
GLN A  26
VAL A 576
ILE A 528
LEU A   3
 None
 1.15A 3datA-5e6sA:
undetectable		 3datA-5e6sA:
11.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5ecx DEHYDROFOLATE
REDUCTASE TYPE I

(Klebsiella
pneumoniae) 		PF00186
(DHFR_1) 		5 ALA A   7
GLU A  27
LEU A  53
ARG A  56
TYR A 102
 5N1  A 202 ( 3.5A)
5N1  A 202 (-2.5A)
5N1  A 202 ( 4.7A)
None
None
 0.81A 3datA-5ecxA:
23.6		 3datA-5ecxA:
31.90
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.
5evy SALICYLATE
HYDROXYLASE

(Pseudomonas
putida) 		PF01494
(FAD_binding_3) 		5 LEU X 353
LEU X 339
VAL X   8
ILE X 310
LEU X  20
 None
 1.16A 3datA-5evyX:
undetectable		 3datA-5evyX:
14.90
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.
5ey8 ACYL-COA SYNTHASE

(Mycolicibacterium
smegmatis) 		PF00501
(AMP-binding) 		5 ALA A 281
VAL A 310
ILE A 264
LEU A 304
PHE A 325
 None
 1.18A 3datA-5ey8A:
undetectable		 3datA-5ey8A:
13.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5fi0 PHOSPHATIDYLINOSITOL
3,4,5-TRISPHOSPHATE-
DEPENDENT RAC
EXCHANGER 1
PROTEIN,PHOSPHATIDYL
INOSITOL
3,4,5-TRISPHOSPHATE-
DEPENDENT RAC
EXCHANGER 1 PROTEIN

(Homo sapiens) 		PF00169
(PH)
PF00621
(RhoGEF) 		5 LEU A  99
LEU A 172
VAL A 168
ILE A  79
ARG A  78
 None
 1.09A 3datA-5fi0A:
undetectable		 3datA-5fi0A:
16.99
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.
5gsm EXO-BETA-D-GLUCOSAMI
NIDASE

(Thermococcus
kodakarensis) 		PF02449
(Glyco_hydro_42) 		5 ALA A 576
LEU A 640
GLN A 644
LEU A 533
PHE A 621
 PPI  A 809 (-3.2A)
None
None
None
None
 1.19A 3datA-5gsmA:
undetectable		 3datA-5gsmA:
11.05
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5hy4 RING-OPENING
AMIDOHYDROLASE

(Frankia sp.
Eul1b) 		PF09663
(Amido_AtzD_TrzD) 		5 ALA A  69
LEU A  51
VAL A  94
ARG A  81
LEU A  88
 None
 1.03A 3datA-5hy4A:
undetectable		 3datA-5hy4A:
16.43
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.
5jbe INACTIVE
GLUCANSUCRASE

(Lactobacillus
reuteri) 		PF02324
(Glyco_hydro_70) 		5 ALA A1426
GLU A1478
GLN A1477
ILE A1406
LEU A1469
 None
 1.09A 3datA-5jbeA:
undetectable		 3datA-5jbeA:
10.55
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.
5kbf CAMP-DEPENDENT
PROTEIN KINASE
REGULATORY SUBUNIT,
PUTATIVE

(Plasmodium
falciparum) 		PF00027
(cNMP_binding) 		5 LEU A 226
LEU A 189
VAL A 296
ILE A 201
LEU A 193
 None
 1.15A 3datA-5kbfA:
undetectable		 3datA-5kbfA:
20.07
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.
5kwl VP3

(Enterovirus C) 		PF00073
(Rhv) 		5 ALA 3 216
ILE 3  53
ARG 3  94
LEU 3  85
PHE 3 116
 None
 1.12A 3datA-5kwl3:
undetectable		 3datA-5kwl3:
18.11
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.
5mx0 FIBROMODULIN

(Homo sapiens) 		PF01462
(LRRNT)
PF13516
(LRR_6)
PF13855
(LRR_8) 		5 LEU A 160
VAL A 110
ILE A 120
LEU A 100
PHE A 125
 None
 1.18A 3datA-5mx0A:
undetectable		 3datA-5mx0A:
16.87
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.
5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Toxoplasma
gondii) 		PF00186
(DHFR_1)
PF00303
(Thymidylat_synt) 		5 ALA A  10
LEU A  23
LEU A  94
ARG A  97
TYR A 157
 73X  A 704 (-4.0A)
None
None
None
None
 0.66A 3datA-5t0lA:
20.5		 3datA-5t0lA:
15.22
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5tx7 D-ISOMER SPECIFIC
2-HYDROXYACID
DEHYDROGENASE FAMILY
PROTEIN

(Desulfovibrio
vulgaris) 		PF00389
(2-Hacid_dh)
PF02826
(2-Hacid_dh_C) 		5 LEU A 241
LEU A 206
VAL A 204
LEU A 194
PHE A 198
 None
 1.12A 3datA-5tx7A:
undetectable		 3datA-5tx7A:
18.07
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.
5uvg SPHINGOMYELIN
PHOSPHODIESTERASE
3,SPHINGOMYELIN
PHOSPHODIESTERASE 3

(Homo sapiens) 		no annotation 5 ALA A 151
LEU A 362
GLN A 363
VAL A 365
ILE A 385
 None
 1.18A 3datA-5uvgA:
undetectable		 3datA-5uvgA:
17.20
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.
5vc7 VCP-LIKE ATPASE

(Thermoplasma
acidophilum) 		PF00004
(AAA) 		5 ALA A 243
LEU A 239
LEU A 195
GLN A 198
ILE A 366
 None
ATP  A 801 (-3.8A)
ATP  A 801 (-4.1A)
None
ATP  A 801 ( 4.6A)
 1.18A 3datA-5vc7A:
undetectable		 3datA-5vc7A:
14.41
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.
5wuq ECF RNA POLYMERASE
SIGMA FACTOR SIGW

(Bacillus
subtilis) 		PF04542
(Sigma70_r2)
PF08281
(Sigma70_r4_2) 		5 ALA A  52
LEU A  34
GLN A  33
ILE A 161
LEU A 153
 None
 1.13A 3datA-5wuqA:
undetectable		 3datA-5wuqA:
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.
6bpa MONOCLONAL ANTIBODY
3E9 FAB HEAVY CHAIN

(Mus musculus) 		no annotation 5 ALA B 127
LEU B  23
GLN B  22
VAL B  21
ILE B  48
 None
 1.19A 3datA-6bpaB:
undetectable		 3datA-6bpaB:
18.52
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.
6e4e -

(-) 		no annotation 8 ALA A   7
LEU A  20
LEU A  28
VAL A  31
ILE A  50
LEU A  54
ARG A  57
PHE A  92
 MMV  A 202 ( 3.5A)
MMV  A 202 (-4.3A)
MMV  A 202 (-4.2A)
MMV  A 202 (-4.9A)
MMV  A 202 ( 4.9A)
None
None
MMV  A 202 ( 3.5A)
 0.55A 3datA-6e4eA:
25.4		 3datA-6e4eA:
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.
1qh5 PROTEIN
(HYDROXYACYLGLUTATHI
ONE HYDROLASE)

(Homo sapiens) 		PF00753
(Lactamase_B)
PF16123
(HAGH_C) 		4 MET A 152
LYS A 143
ASN A 222
THR A 107
 None
GSH  A 463 (-2.9A)
None
None
 1.27A 3datA-1qh5A:
0.0		 3datA-1qh5A:
22.48
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2qk8 DIHYDROFOLATE
REDUCTASE

(Bacillus
anthracis) 		PF00186
(DHFR_1) 		4 MET A   6
LYS A  33
ASN A  47
THR A 115
 MTX  A 200 ( 4.1A)
MTX  A 200 ( 4.1A)
MTX  A 200 ( 4.5A)
MTX  A 200 ( 4.4A)
 0.24A 3datA-2qk8A:
29.2		 3datA-2qk8A:
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.
3wky PROPHENOLOXIDASE B

(Marsupenaeus
japonicus) 		PF00372
(Hemocyanin_M)
PF03722
(Hemocyanin_N)
PF03723
(Hemocyanin_C) 		4 MET A 193
LYS A 476
ASN A 577
THR A 136
 None
 1.37A 3datA-3wkyA:
0.0		 3datA-3wkyA:
12.61