SIMILAR PATTERNS OF AMINO ACIDS FOR 3HBB_D_TMQD614_1

List of similar pattern of amino acids derived from ASSAM search

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

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1b0k PROTEIN (ACONITASE)

(Sus scrofa) 		PF00330
(Aconitase)
PF00694
(Aconitase_C) 		5 VAL A 632
ALA A 658
ILE A 699
ILE A 715
ILE A 633
 None
 1.24A 3hbbD-1b0kA:
0.0		 3hbbD-1b0kA:
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.
1cz3 DIHYDROFOLATE
REDUCTASE

(Thermotoga
maritima) 		PF00186
(DHFR_1) 		6 VAL A   6
ALA A   8
ASP A  27
ILE A  51
ILE A 100
THR A 121
 None
 0.65A 3hbbD-1cz3A:
18.2		 3hbbD-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.
1d4e FLAVOCYTOCHROME C
FUMARATE REDUCTASE

(Shewanella
oneidensis) 		PF00890
(FAD_binding_2)
PF14537
(Cytochrom_c3_2) 		5 VAL A 291
ALA A 305
ILE A 526
PRO A 525
ILE A 280
 None
 1.12A 3hbbD-1d4eA:
0.0		 3hbbD-1d4eA:
21.66
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1dr6 DIHYDROFOLATE
REDUCTASE

(Gallus gallus) 		PF00186
(DHFR_1) 		5 ALA A   9
ILE A  60
PRO A  61
TYR A 121
THR A 136
 HBI  A 198 ( 3.6A)
None
None
None
HBI  A 198 ( 4.5A)
 0.46A 3hbbD-1dr6A:
22.4		 3hbbD-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.
1fim MACROPHAGE MIGRATION
INHIBITORY FACTOR

(Rattus
norvegicus) 		PF01187
(MIF) 		5 VAL A  94
ILE A   4
PRO A   1
ILE A  96
THR A   7
 None
 1.26A 3hbbD-1fimA:
3.3		 3hbbD-1fimA:
13.55
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.
1in0 YAJQ PROTEIN

(Haemophilus
influenzae) 		PF04461
(DUF520) 		5 ALA A  22
ILE A  48
ILE A  81
PRO A  82
ILE A  66
 None
 0.94A 3hbbD-1in0A:
undetectable		 3hbbD-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.
1pie GALACTOKINASE

(Lactococcus
lactis) 		PF00288
(GHMP_kinases_N)
PF08544
(GHMP_kinases_C)
PF10509
(GalKase_gal_bdg) 		5 ALA A  54
ILE A  56
ILE A 130
PRO A 131
ILE A 187
 None
 1.00A 3hbbD-1pieA:
undetectable		 3hbbD-1pieA:
22.64
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.
1pio BETA-LACTAMASE

(Staphylococcus
aureus) 		PF13354
(Beta-lactamase2) 		5 VAL A  95
ILE A 102
ILE A 108
PRO A 107
ILE A 117
 None
 1.26A 3hbbD-1pioA:
0.0		 3hbbD-1pioA:
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.
1r8w GLYCEROL DEHYDRATASE

(Clostridium
butyricum) 		PF01228
(Gly_radical)
PF02901
(PFL-like) 		5 VAL A 344
ALA A 354
ILE A 411
ILE A 343
THR A 355
 None
 1.22A 3hbbD-1r8wA:
2.6		 3hbbD-1r8wA:
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.
1u0m PUTATIVE POLYKETIDE
SYNTHASE

(Streptomyces
coelicolor) 		PF00195
(Chal_sti_synt_N)
PF02797
(Chal_sti_synt_C) 		5 VAL A  80
ALA A 164
ILE A 162
ILE A  98
ILE A  84
 None
 1.15A 3hbbD-1u0mA:
undetectable		 3hbbD-1u0mA:
22.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1u6m ACETYLTRANSFERASE,
GNAT FAMILY

(Enterococcus
faecalis) 		PF00583
(Acetyltransf_1) 		6 ALA A   7
ILE A  71
ASP A  11
ILE A 129
ILE A   4
THR A   8
 None
 1.16A 3hbbD-1u6mA:
undetectable		 3hbbD-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
ILE A  60
PRO A  61
TYR A 121
THR A 136
 NDP  A 188 (-3.6A)
MTX  A 187 ( 4.2A)
MTX  A 187 (-4.8A)
None
MTX  A 187 (-4.4A)
 0.36A 3hbbD-1u70A:
22.1		 3hbbD-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) 		5 ALA A   9
ILE A  60
PRO A  61
TYR A 121
THR A 136
 MXA  A 187 (-3.6A)
MXA  A 187 ( 4.7A)
MXA  A 187 (-4.4A)
None
MXA  A 187 (-4.3A)
 0.65A 3hbbD-1u71A:
21.9		 3hbbD-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.
1uj2 URIDINE-CYTIDINE
KINASE 2

(Homo sapiens) 		PF00485
(PRK) 		5 VAL A  25
ALA A 139
ILE A  94
ILE A 109
PRO A 110
 None
 1.20A 3hbbD-1uj2A:
2.6		 3hbbD-1uj2A:
18.68
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.
1vcn CTP SYNTHETASE

(Thermus
thermophilus) 		PF00117
(GATase)
PF06418
(CTP_synth_N) 		5 VAL A 150
ALA A  47
ILE A  82
ILE A  50
THR A  46
 None
 1.08A 3hbbD-1vcnA:
undetectable		 3hbbD-1vcnA:
22.48
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1vff BETA-GLUCOSIDASE

(Pyrococcus
horikoshii) 		PF00232
(Glyco_hydro_1) 		5 ALA A 151
ILE A 209
PRO A 210
ILE A 262
THR A 152
 None
 1.18A 3hbbD-1vffA:
undetectable		 3hbbD-1vffA:
22.82
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.
1xw8 UPF0271 PROTEIN YBGL

(Escherichia
coli) 		PF03746
(LamB_YcsF) 		5 VAL A  52
ALA A 244
ILE A 135
ASP A   4
PRO A 105
 None
 1.24A 3hbbD-1xw8A:
undetectable		 3hbbD-1xw8A:
18.20
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.
1z4e TRANSCRIPTIONAL
REGULATOR

(Bacillus
halodurans) 		PF00583
(Acetyltransf_1) 		5 ALA A  10
ASP A  14
ILE A 102
ILE A   7
THR A  11
 None
 1.19A 3hbbD-1z4eA:
2.6		 3hbbD-1z4eA:
14.59
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.
1zdr DIHYDROFOLATE
REDUCTASE

(Geobacillus
stearothermophilus) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
ILE A  50
ILE A  96
THR A 115
 None
None
SO4  A3486 ( 4.8A)
None
None
 0.49A 3hbbD-1zdrA:
18.8		 3hbbD-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.
1zy8 DIHYDROLIPOYL
DEHYDROGENASE,
MITOCHONDRIAL

(Homo sapiens) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 VAL A 138
ALA A 129
ILE A  12
ILE A 315
THR A 130
 None
 1.19A 3hbbD-1zy8A:
undetectable		 3hbbD-1zy8A:
23.50
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.
2blb DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
vivax) 		PF00186
(DHFR_1) 		7 ALA A  15
ASP A  53
ILE A 121
PRO A 122
ILE A 173
TYR A 179
THR A 194
 CP7  A1240 (-3.7A)
CP7  A1240 (-3.1A)
MES  A1241 ( 4.1A)
None
CP7  A1240 ( 3.8A)
None
CP7  A1240 (-4.1A)
 0.43A 3hbbD-2blbA:
20.8		 3hbbD-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) 		5 MET A  54
ILE A 121
PRO A 122
ILE A 173
THR A 194
 MES  A1241 (-3.6A)
MES  A1241 ( 4.1A)
None
CP7  A1240 ( 3.8A)
CP7  A1240 (-4.1A)
 0.85A 3hbbD-2blbA:
20.8		 3hbbD-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.
2deo 441AA LONG
HYPOTHETICAL NFED
PROTEIN

(Pyrococcus
horikoshii) 		PF00574
(CLP_protease) 		5 VAL A  24
ALA A  48
ILE A  45
ILE A  86
ILE A  57
 None
 1.09A 3hbbD-2deoA:
undetectable		 3hbbD-2deoA:
18.51
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2fez PROBABLE REGULATORY
PROTEIN EMBR

(Mycobacterium
tuberculosis) 		PF00486
(Trans_reg_C)
PF00498
(FHA)
PF03704
(BTAD) 		5 VAL A 333
ILE A 357
ILE A 371
ILE A 332
THR A 164
 None
 1.16A 3hbbD-2fezA:
undetectable		 3hbbD-2fezA:
22.80
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
ASP A  48
MET A  49
PRO A  85
THR A 178
 NAP  A 523 (-3.7A)
NAP  A 523 (-4.4A)
None
None
None
None
 0.93A 3hbbD-2h2qA:
55.1		 3hbbD-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 VAL A  26
ALA A  28
ILE A  41
ASP A  48
ILE A  84
PRO A  85
ILE A 154
TYR A 160
THR A 178
 None
NAP  A 523 (-3.7A)
NAP  A 523 (-4.4A)
None
None
None
None
None
None
 0.56A 3hbbD-2h2qA:
55.1		 3hbbD-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.
2i3o GAMMA-GLUTAMYLTRANSF
ERASE RELATED
PROTEIN

(Thermoplasma
acidophilum) 		PF01019
(G_glu_transpept) 		5 ALA A 124
ASP A  38
ILE A 346
ILE A  65
THR A 125
 None
 1.24A 3hbbD-2i3oA:
undetectable		 3hbbD-2i3oA:
23.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2j4d CRYPTOCHROME DASH

(Arabidopsis
thaliana) 		PF00875
(DNA_photolyase)
PF03441
(FAD_binding_7) 		5 VAL A 223
ILE A  43
ILE A 126
PRO A 123
THR A 220
 None
 0.97A 3hbbD-2j4dA:
undetectable		 3hbbD-2j4dA:
23.22
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) 		6 VAL A   9
ALA A  11
ASP A  32
ILE A  62
TYR A 119
THR A 134
 MTX  A 605 ( 4.0A)
MTX  A 605 ( 3.6A)
MTX  A 605 ( 3.0A)
MTX  A 605 ( 4.6A)
None
MTX  A 605 ( 4.2A)
 0.44A 3hbbD-2oipA:
19.5		 3hbbD-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.
2rci TYPE-2BA CYTOLYTIC
DELTA-ENDOTOXIN

(Bacillus
thuringiensis) 		PF01338
(Bac_thur_toxin) 		5 VAL A 121
ILE A 175
ILE A  46
ILE A 118
THR A  93
 VAL  A 121 ( 0.6A)
ILE  A 175 ( 0.6A)
ILE  A  46 ( 0.6A)
ILE  A 118 ( 0.7A)
THR  A  93 ( 0.8A)
 1.25A 3hbbD-2rciA:
undetectable		 3hbbD-2rciA:
16.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2v7y CHAPERONE PROTEIN
DNAK

(Geobacillus
kaustophilus) 		PF00012
(HSP70) 		5 VAL A 309
ILE A 322
ILE A 303
PRO A 300
ILE A 307
 None
 1.16A 3hbbD-2v7yA:
undetectable		 3hbbD-2v7yA:
22.70
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.
2w3w DIHYDROFOLATE
REDUCTASE

(Mycobacterium
avium) 		PF00186
(DHFR_1) 		5 ILE A  24
ASP A  31
PRO A  55
ILE A 102
TYR A 108
 NDP  A1169 ( 4.4A)
VG9  A1168 (-3.0A)
VG9  A1168 ( 4.6A)
VG9  A1168 ( 4.2A)
None
 0.74A 3hbbD-2w3wA:
20.7		 3hbbD-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) 		7 VAL A   9
ALA A  11
ILE A  24
ASP A  31
ILE A 102
TYR A 108
THR A 121
 VG9  A1168 (-4.2A)
VG9  A1168 ( 3.8A)
NDP  A1169 ( 4.4A)
VG9  A1168 (-3.0A)
VG9  A1168 ( 4.2A)
None
VG9  A1168 ( 4.7A)
 0.44A 3hbbD-2w3wA:
20.7		 3hbbD-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) 		5 ALA A   7
ASP A  27
ILE A  50
TYR A  98
THR A 111
 TOP  A1160 ( 3.6A)
TOP  A1160 (-2.8A)
TOP  A1160 (-4.4A)
None
TOP  A1160 ( 4.5A)
 0.46A 3hbbD-2w9sA:
19.3		 3hbbD-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.
2ynm LIGHT-INDEPENDENT
PROTOCHLOROPHYLLIDE
REDUCTASE SUBUNIT B

(Prochlorococcus
marinus) 		PF00148
(Oxidored_nitro)
PF08369
(PCP_red) 		5 VAL D 248
ALA D 254
ILE D 314
ILE D 389
THR D 255
 None
 1.16A 3hbbD-2ynmD:
undetectable		 3hbbD-2ynmD:
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.
3aeq LIGHT-INDEPENDENT
PROTOCHLOROPHYLLIDE
REDUCTASE SUBUNIT B

(Rhodobacter
capsulatus) 		PF00148
(Oxidored_nitro) 		5 VAL B 235
ALA B 241
ILE B 298
ILE B 373
THR B 242
 None
 1.20A 3hbbD-3aeqB:
undetectable		 3hbbD-3aeqB:
23.50
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.
3be7 ZN-DEPENDENT
ARGININE
CARBOXYPEPTIDASE

(unidentified) 		PF01979
(Amidohydro_1) 		5 VAL A  46
ALA A  44
ILE A 369
ILE A  47
THR A  41
 None
 1.25A 3hbbD-3be7A:
undetectable		 3hbbD-3be7A:
19.78
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.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		6 ALA A  16
ASP A  54
ILE A 112
PRO A 113
TYR A 170
THR A 185
 RJ6  A 609 (-3.7A)
RJ6  A 609 (-3.0A)
RJ6  A 609 (-4.8A)
None
NDP  A 610 ( 4.9A)
RJ6  A 609 ( 4.5A)
 0.41A 3hbbD-3dg8A:
21.1		 3hbbD-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.
3dg8 BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00186
(DHFR_1) 		5 ALA A  16
MET A  55
ILE A 112
PRO A 113
THR A 185
 RJ6  A 609 (-3.7A)
None
RJ6  A 609 (-4.8A)
None
RJ6  A 609 ( 4.5A)
 0.94A 3hbbD-3dg8A:
21.1		 3hbbD-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.
3dh3 RIBOSOMAL LARGE
SUBUNIT
PSEUDOURIDINE
SYNTHASE F

(Escherichia
coli) 		PF00849
(PseudoU_synth_2)
PF01479
(S4) 		5 VAL A  52
ALA A  40
ILE A  42
ASP A  44
ILE A  13
 None
None
G  E2597 ( 4.6A)
None
None
 1.23A 3hbbD-3dh3A:
undetectable		 3hbbD-3dh3A:
18.64
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3edn PHENAZINE
BIOSYNTHESIS
PROTEIN, PHZF FAMILY

(Bacillus
anthracis) 		PF02567
(PhzC-PhzF) 		5 ILE A 200
ILE A 155
PRO A 154
ILE A 197
THR A 229
 None
None
None
None
SO4  A 300 (-4.5A)
 1.15A 3hbbD-3ednA:
undetectable		 3hbbD-3ednA:
20.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3gd5 ORNITHINE
CARBAMOYLTRANSFERASE

(Gloeobacter
violaceus) 		PF00185
(OTCace)
PF02729
(OTCace_N) 		5 ALA A 211
ILE A 184
ILE A 215
PRO A 194
THR A 209
 None
 1.22A 3hbbD-3gd5A:
undetectable		 3hbbD-3gd5A:
20.87
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.
3i8a DIHYDROFOLATE
REDUCTASE

(Staphylococcus
aureus) 		PF00186
(DHFR_1) 		5 ALA X   7
ASP X  27
ILE X  50
TYR X  98
THR X 111
 N22  X 219 ( 3.6A)
N22  X 219 (-2.8A)
N22  X 219 (-4.6A)
None
N22  X 219 (-4.4A)
 0.38A 3hbbD-3i8aX:
19.2		 3hbbD-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) 		5 ALA A   8
ILE A  51
ILE A  96
TYR A 102
THR A 115
 MTX  A 164 ( 3.7A)
MTX  A 164 (-4.1A)
MTX  A 164 ( 4.2A)
None
MTX  A 164 (-4.3A)
 0.56A 3hbbD-3ia4A:
19.3		 3hbbD-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.
3iuy PROBABLE
ATP-DEPENDENT RNA
HELICASE DDX53

(Homo sapiens) 		PF00270
(DEAD) 		5 ALA A 275
MET A 212
ILE A 264
PRO A 263
ILE A 436
 None
 1.24A 3hbbD-3iuyA:
undetectable		 3hbbD-3iuyA:
17.59
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) 		7 ALA A  16
ILE A  29
ASP A  37
ILE A  73
PRO A  74
TYR A 129
THR A 144
 NAP  A 512 (-3.7A)
NAP  A 512 (-4.5A)
None
None
None
None
None
 0.69A 3hbbD-3kjrA:
13.9		 3hbbD-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.
3lij CALCIUM/CALMODULIN
DEPENDENT PROTEIN
KINASE WITH A KINASE
DOMAIN AND 4
CALMODULIN LIKE EF
HANDS

(Cryptosporidium
parvum) 		PF00069
(Pkinase)
PF13499
(EF-hand_7) 		5 VAL A 168
ALA A 309
ILE A 307
ILE A 295
ILE A 165
 None
 1.06A 3hbbD-3lijA:
undetectable		 3hbbD-3lijA:
22.12
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3lnl UPF0135 PROTEIN
SA1388

(Staphylococcus
aureus) 		PF01784
(NIF3) 		5 VAL A 304
ALA A 297
ILE A 128
ILE A 125
ILE A 283
 None
 0.99A 3hbbD-3lnlA:
undetectable		 3hbbD-3lnlA:
21.21
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3lzd DPH2

(Pyrococcus
horikoshii) 		PF01866
(Diphthamide_syn) 		5 ALA A  73
ILE A  91
ILE A   5
PRO A   6
ILE A  24
 None
 1.19A 3hbbD-3lzdA:
undetectable		 3hbbD-3lzdA:
22.83
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.
3p1z PUTATIVE
UNCHARACTERIZED
PROTEIN
TRNA-SPLICING
ENDONUCLEASE

(Aeropyrum
pernix) 		PF01974
(tRNA_int_endo)
PF02778
(tRNA_int_endo_N) 		5 VAL B 150
ALA B 155
ILE B 181
PRO A 147
ILE A 151
 None
 1.25A 3hbbD-3p1zB:
undetectable		 3hbbD-3p1zB:
16.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pvc TRNA
5-METHYLAMINOMETHYL-
2-THIOURIDINE
BIOSYNTHESIS
BIFUNCTIONAL PROTEIN
MNMC

(Yersinia pestis) 		PF01266
(DAO)
PF05430
(Methyltransf_30) 		5 VAL A 614
ALA A 253
ASP A 166
TYR A 594
THR A 252
 None
 1.19A 3hbbD-3pvcA:
undetectable		 3hbbD-3pvcA:
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.
3pvs REPLICATION-ASSOCIAT
ED RECOMBINATION
PROTEIN A

(Escherichia
coli) 		PF00004
(AAA)
PF12002
(MgsA_C)
PF16193
(AAA_assoc_2) 		5 ALA A 140
ILE A 138
ILE A 135
ILE A  81
THR A 141
 None
 1.11A 3hbbD-3pvsA:
undetectable		 3hbbD-3pvsA:
22.45
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 VAL A  32
ALA A  34
ILE A  47
ASP A  54
MET A  55
PRO A  91
ILE A 160
TYR A 166
THR A 184
 WRA  A 602 (-4.3A)
WRA  A 602 (-3.9A)
WRA  A 602 ( 4.5A)
WRA  A 602 (-2.9A)
WRA  A 602 (-3.7A)
WRA  A 602 (-4.3A)
WRA  A 602 ( 3.9A)
None
WRA  A 602 (-4.2A)
 0.46A 3hbbD-3rg9A:
31.1		 3hbbD-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.
3t5s MACROPHAGE MIGRATION
INHIBITORY FACTOR

(Giardia
intestinalis) 		PF01187
(MIF) 		5 VAL A  95
ILE A   5
PRO A   2
ILE A  97
THR A   8
 None
 1.21A 3hbbD-3t5sA:
2.6		 3hbbD-3t5sA:
13.50
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.
3tq9 DIHYDROFOLATE
REDUCTASE

(Coxiella
burnetii) 		PF00186
(DHFR_1) 		5 ALA A   8
ASP A  28
ILE A  51
ILE A  96
THR A 115
 MTX  A2001 ( 3.4A)
MTX  A2001 (-2.7A)
MTX  A2001 (-4.3A)
MTX  A2001 ( 4.2A)
MTX  A2001 (-4.3A)
 0.47A 3hbbD-3tq9A:
19.6		 3hbbD-3tq9A:
19.32
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) 		7 ASP A  54
MET A  55
ILE A 112
PRO A 113
ILE A 164
TYR A 170
THR A 185
 1CY  A 609 (-2.9A)
1CY  A 609 ( 3.7A)
1CY  A 609 (-4.4A)
None
1CY  A 609 ( 4.0A)
None
1CY  A 609 (-4.3A)
 0.64A 3hbbD-3um6A:
17.8		 3hbbD-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.
3v98 ARACHIDONATE
5-LIPOXYGENASE

(Homo sapiens) 		PF00305
(Lipoxygenase)
PF01477
(PLAT) 		5 VAL A 647
ALA A 649
ILE A 667
PRO A 668
ILE A 644
 None
 1.25A 3hbbD-3v98A:
undetectable		 3hbbD-3v98A:
21.74
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.
3vco DIHYDROFOLATE
REDUCTASE

(Schistosoma
mansoni) 		PF00186
(DHFR_1) 		5 ALA A   8
ILE A  57
PRO A  58
ILE A 111
TYR A 117
 None
 0.64A 3hbbD-3vcoA:
20.0		 3hbbD-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) 		8 VAL A   6
ALA A   8
ASP A  28
MET A  29
ILE A  57
ILE A 111
TYR A 117
THR A 133
 None
 0.70A 3hbbD-3vcoA:
20.0		 3hbbD-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.
3w01 HEPTAPRENYLGLYCERYL
PHOSPHATE SYNTHASE

(Staphylococcus
aureus) 		PF01884
(PcrB) 		5 ILE A 207
MET A  36
PRO A  82
ILE A   4
THR A  32
 None
 1.12A 3hbbD-3w01A:
undetectable		 3hbbD-3w01A:
16.44
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4av6 K(+)-STIMULATED
PYROPHOSPHATE-ENERGI
ZED SODIUM PUMP

(Thermotoga
maritima) 		PF03030
(H_PPase) 		5 VAL A 440
ALA A 509
MET A 447
PRO A 420
ILE A 428
 None
 1.26A 3hbbD-4av6A:
undetectable		 3hbbD-4av6A:
21.41
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.
4d7u ENDOGLUCANASE II

(Neurospora
crassa) 		PF03443
(Glyco_hydro_61) 		5 ALA A  97
ILE A 172
ILE A 140
PRO A 137
THR A 100
 None
 1.19A 3hbbD-4d7uA:
undetectable		 3hbbD-4d7uA:
17.73
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.
4ffc 4-AMINOBUTYRATE
AMINOTRANSFERASE
(GABT)

(Mycobacteroides
abscessus) 		PF00202
(Aminotran_3) 		5 VAL A 256
ALA A 141
ILE A 138
ILE A 225
THR A 145
 None
 1.15A 3hbbD-4ffcA:
undetectable		 3hbbD-4ffcA:
23.96
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.
4g4i 4-O-METHYL-GLUCURONO
YL METHYLESTERASE

(Thermothelomyces
thermophila) 		no annotation 5 ALA A 219
ILE A 233
ILE A 137
PRO A 138
THR A 222
 None
None
GOL  A 511 (-4.1A)
None
None
 1.05A 3hbbD-4g4iA:
undetectable		 3hbbD-4g4iA:
23.60
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.
4g8z DIHYDROFOLATE
REDUCTASE

(Pneumocystis
jirovecii) 		PF00186
(DHFR_1) 		6 ALA X  12
ILE X  65
PRO X  66
ILE X 123
TYR X 129
THR X 144
 NDP  X 302 ( 3.8A)
TOP  X 301 ( 4.3A)
TOP  X 301 (-4.8A)
TOP  X 301 ( 4.0A)
None
TOP  X 301 (-4.5A)
 0.37A 3hbbD-4g8zX:
21.6		 3hbbD-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.
4gnr ABC TRANSPORTER
SUBSTRATE-BINDING
PROTEIN-BRANCHED
CHAIN AMINO ACID
TRANSPORT

(Streptococcus
pneumoniae) 		PF13458
(Peripla_BP_6) 		5 ALA A 273
ILE A 281
ILE A 233
ILE A 245
THR A 274
 None
 1.10A 3hbbD-4gnrA:
undetectable		 3hbbD-4gnrA:
22.28
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.
4gx8 DNA POLYMERASE III
SUBUNIT EPSILON,DNA
POLYMERASE III
SUBUNIT ALPHA

(Escherichia
coli) 		PF02811
(PHP) 		5 ALA A  10
ILE A 110
PRO A 109
ILE A 308
THR A  11
 None
 1.17A 3hbbD-4gx8A:
undetectable		 3hbbD-4gx8A:
21.58
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.
4h96 DIHYDROFOLATE
REDUCTASE

(Candida
albicans) 		PF00186
(DHFR_1) 		6 ALA A  11
ILE A  62
PRO A  63
ILE A 112
TYR A 118
THR A 133
 14Q  A 202 ( 3.7A)
14Q  A 202 ( 4.8A)
None
14Q  A 202 ( 4.2A)
None
14Q  A 202 ( 4.6A)
 0.76A 3hbbD-4h96A:
19.3		 3hbbD-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) 		7 ALA A  11
MET A  33
ILE A  62
PRO A  63
ILE A 121
TYR A 127
THR A 140
 14Q  A 302 ( 3.4A)
14Q  A 302 (-4.0A)
14Q  A 302 (-4.2A)
14Q  A 302 (-4.4A)
14Q  A 302 ( 4.0A)
None
14Q  A 302 (-4.2A)
 0.83A 3hbbD-4h98A:
19.7		 3hbbD-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.
4jwp GCN5-RELATED
N-ACETYLTRANSFERASE

(Brucella
abortus) 		PF13420
(Acetyltransf_4) 		5 ALA A   8
ASP A  12
ILE A  98
ILE A   5
THR A   9
 None
None
ACO  A 201 (-4.4A)
None
None
 1.06A 3hbbD-4jwpA:
undetectable		 3hbbD-4jwpA:
15.43
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.
4lgl GLYCINE
DEHYDROGENASE
[DECARBOXYLATING]

(Synechocystis
sp. PCC 6803) 		PF02347
(GDC-P) 		5 VAL A 357
ALA A 302
ILE A 293
ILE A 117
PRO A 114
 None
 1.25A 3hbbD-4lglA:
undetectable		 3hbbD-4lglA:
20.88
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m2x DIHYDROFOLATE
REDUCTASE

(Mycobacterium
tuberculosis) 		PF00186
(DHFR_1) 		5 ALA A   7
ASP A  27
PRO A  58
TYR A 100
THR A 113
 TMQ  A 202 ( 3.5A)
TMQ  A 202 ( 2.7A)
None
None
TMQ  A 202 (-4.2A)
 1.10A 3hbbD-4m2xA:
19.6		 3hbbD-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) 		6 ALA A   7
ILE A  20
ASP A  27
ILE A  94
TYR A 100
THR A 113
 TMQ  A 202 ( 3.5A)
NDP  A 201 (-4.0A)
TMQ  A 202 ( 2.7A)
TMQ  A 202 ( 3.8A)
None
TMQ  A 202 (-4.2A)
 0.44A 3hbbD-4m2xA:
19.6		 3hbbD-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
ASP A  27
PRO A  51
ILE A  94
TYR A 100
 NDP  A 201 (-4.0A)
TMQ  A 202 ( 2.7A)
TMQ  A 202 (-4.2A)
TMQ  A 202 ( 3.8A)
None
 0.68A 3hbbD-4m2xA:
19.6		 3hbbD-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
 1.01A 3hbbD-4n54A:
undetectable		 3hbbD-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.
4ntl LIPOPROTEIN, YAEC
FAMILY

(Enterococcus
faecalis) 		PF03180
(Lipoprotein_9) 		5 ALA A 151
ILE A 148
ILE A 135
PRO A 136
ILE A 155
 None
 0.89A 3hbbD-4ntlA:
undetectable		 3hbbD-4ntlA:
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.
4p68 DIHYDROFOLATE
REDUCTASE

(Escherichia
coli) 		PF00186
(DHFR_1) 		6 ALA A   7
ASP A  27
ILE A  50
ILE A  94
TYR A 100
THR A 113
 MTX  A 201 ( 4.0A)
MTX  A 201 (-3.0A)
MTX  A 201 (-4.7A)
MTX  A 201 ( 4.3A)
None
MTX  A 201 ( 4.5A)
 0.40A 3hbbD-4p68A:
20.0		 3hbbD-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.
4pdx PUTATIVE
ALKYL/ARYL-SULFATASE
YJCS

(Escherichia
coli) 		PF00753
(Lactamase_B)
PF14863
(Alkyl_sulf_dimr)
PF14864
(Alkyl_sulf_C) 		5 VAL A 174
ILE A 276
ILE A 300
PRO A 301
ILE A 146
 None
 1.17A 3hbbD-4pdxA:
undetectable		 3hbbD-4pdxA:
21.07
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4q0m L-ASPARAGINASE

(Pyrococcus
furiosus) 		PF00710
(Asparaginase) 		5 ALA A 287
ILE A 237
PRO A 238
ILE A 257
THR A 295
 None
 1.23A 3hbbD-4q0mA:
undetectable		 3hbbD-4q0mA:
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.
4x0o 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
SYNTHASE 3 PROTEIN 2

(Vibrio cholerae) 		PF08541
(ACP_syn_III_C)
PF08545
(ACP_syn_III) 		5 VAL A 165
ALA A  67
ILE A 101
PRO A 102
THR A   9
 None
 1.03A 3hbbD-4x0oA:
undetectable		 3hbbD-4x0oA:
23.79
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.
4ymw ABC-TYPE AMINO ACID
TRANSPORT SYSTEM,
PERMEASE COMPONENT

(Caldanaerobacter
subterraneus) 		no annotation 5 VAL D 103
ALA D 148
ILE D 138
PRO D 139
ILE D 107
 None
 1.21A 3hbbD-4ymwD:
undetectable		 3hbbD-4ymwD:
18.15
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.
4ysj CALMODULIN-LIKE
DOMAIN PROTEIN
KINASE

(Eimeria tenella) 		PF00069
(Pkinase)
PF13499
(EF-hand_7) 		5 VAL A 135
ALA A 276
ILE A 274
ILE A 262
ILE A 132
 None
 1.07A 3hbbD-4ysjA:
undetectable		 3hbbD-4ysjA:
21.97
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.
4z8g TROPOMODULIN-1,
LEIOMODIN-1 CHIMERA
(TP1 ABS2)

(Homo sapiens) 		no annotation 5 VAL A 375
ALA A 215
ILE A 389
ILE A 379
THR A 212
 None
 1.03A 3hbbD-4z8gA:
undetectable		 3hbbD-4z8gA:
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.
4z94 GELSOLIN,
TROPOMODULIN-1,
LEIOMODIN-1 CHIMERA

(Homo sapiens) 		PF00626
(Gelsolin) 		5 VAL G1375
ALA G1215
ILE G1389
ILE G1379
THR G1212
 None
 1.01A 3hbbD-4z94G:
2.8		 3hbbD-4z94G:
19.13
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.
5c78 ATP-DRIVEN FLIPPASE
PGLK

(Campylobacter
jejuni) 		PF00005
(ABC_tran)
PF00664
(ABC_membrane) 		5 VAL A 297
ILE A 170
MET A  39
ILE A 289
ILE A 293
 None
 1.19A 3hbbD-5c78A:
2.3		 3hbbD-5c78A:
21.65
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.
5dxv RETHREADED DHFR

(synthetic
construct) 		PF00186
(DHFR_1) 		5 ALA A   7
ILE A  67
ILE A 111
TYR A 117
THR A 130
 NAP  A 201 (-3.7A)
PEG  A 202 ( 4.9A)
None
None
CME  A 140 ( 4.5A)
 0.65A 3hbbD-5dxvA:
11.6		 3hbbD-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.
5fjv NEURONAL
ACETYLCHOLINE
RECEPTOR SUBUNIT
ALPHA-2

(Homo sapiens) 		PF02931
(Neur_chan_LBD) 		5 VAL A 234
ALA A 210
ILE A  66
ILE A 235
THR A 211
 None
 1.25A 3hbbD-5fjvA:
undetectable		 3hbbD-5fjvA:
18.08
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.
5gmk PRE-MRNA-SPLICING
FACTOR CWC22

(Saccharomyces
cerevisiae) 		PF02847
(MA3) 		5 ALA Z  95
ILE Z  80
ILE Z  73
PRO Z  74
ILE Z 117
 None
 1.22A 3hbbD-5gmkZ:
undetectable		 3hbbD-5gmkZ:
20.80
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.
5i2g DIOL DEHYDRATASE

(Roseburia
inulinivorans) 		PF01228
(Gly_radical)
PF02901
(PFL-like) 		5 VAL A 349
ALA A 359
ILE A 416
ILE A 348
THR A 360
 None
 1.09A 3hbbD-5i2gA:
undetectable		 3hbbD-5i2gA:
21.22
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.
5kjz CAMP-DEPENDENT
PROTEIN KINASE TYPE
I-ALPHA REGULATORY
SUBUNIT

(Homo sapiens) 		PF00027
(cNMP_binding) 		5 VAL A 283
ALA A 337
ILE A 295
ILE A 282
THR A 336
 None
PCG  A 401 (-4.0A)
None
None
PCG  A 401 (-3.0A)
 1.23A 3hbbD-5kjzA:
undetectable		 3hbbD-5kjzA:
14.20
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.
5nhb XYLOSE ISOMERASE

(Piromyces sp.
E2) 		no annotation 5 VAL A 164
ALA A 155
ILE A 175
ILE A 168
THR A 157
 None
 1.25A 3hbbD-5nhbA:
undetectable		 3hbbD-5nhbA:
21.78
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.
5od2 BIFUNCTIONAL
ADP-SPECIFIC
GLUCOKINASE/PHOSPHOF
RUCTOKINASE

(Methanocaldococcus
jannaschii) 		no annotation 5 ALA A  22
ILE A 211
ILE A 258
TYR A 234
THR A  21
 None
 1.18A 3hbbD-5od2A:
undetectable		 3hbbD-5od2A:
9.02
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.
5opt 40S RIBOSOMAL
PROTEIN S2, PUTATIVE
40S RIBOSOMAL
PROTEIN S21,
PUTATIVE

(Trypanosoma
cruzi) 		no annotation 5 VAL d 144
ILE d 161
PRO d 178
ILE d 146
THR g  30
 None
 1.15A 3hbbD-5optd:
undetectable		 3hbbD-5optd:
18.25
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) 		6 VAL A   8
ALA A  10
ASP A  31
PRO A  88
TYR A 157
THR A 172
 73X  A 704 (-3.7A)
73X  A 704 (-4.0A)
73X  A 704 (-2.8A)
73X  A 704 (-4.0A)
None
73X  A 704 (-4.2A)
 0.60A 3hbbD-5t0lA:
20.0		 3hbbD-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.
5w76 ANCESTRAL ELOGATION
FACTOR N153

(synthetic
construct) 		no annotation 5 VAL A 105
ILE A 168
ILE A 200
PRO A 201
ILE A 103
 None
 1.21A 3hbbD-5w76A:
undetectable		 3hbbD-5w76A:
10.81
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.
5w7q CONSENSUS ELONGATION
FACTOR

(synthetic
construct) 		no annotation 5 VAL A 105
ILE A 168
ILE A 200
PRO A 201
ILE A 103
 None
 1.23A 3hbbD-5w7qA:
2.7		 3hbbD-5w7qA:
9.90
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.
5xdy HEAT SHOCK PROTEIN
HTRA

(Mycobacterium
tuberculosis) 		no annotation 5 VAL A 353
ALA A 380
ILE A 382
ILE A 419
ILE A 376
 None
 1.25A 3hbbD-5xdyA:
undetectable		 3hbbD-5xdyA:
9.63
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.
6cxm DIHYDROFOLATE
REDUCTASE

(Mycolicibacterium
smegmatis) 		no annotation 5 ALA A   8
ASP A  28
PRO A  59
TYR A  98
THR A 111
 NAP  A 201 (-3.9A)
MMV  A 202 (-2.9A)
MMV  A 202 (-4.6A)
None
MMV  A 202 (-4.4A)
 1.05A 3hbbD-6cxmA:
19.4		 3hbbD-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 6 ALA A   8
ILE A  21
ASP A  28
ILE A  92
TYR A  98
THR A 111
 NAP  A 201 (-3.9A)
NAP  A 201 (-3.8A)
MMV  A 202 (-2.9A)
MMV  A 202 ( 4.2A)
None
MMV  A 202 (-4.4A)
 0.46A 3hbbD-6cxmA:
19.4		 3hbbD-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
ASP A  28
PRO A  52
ILE A  92
TYR A  98
 NAP  A 201 (-3.8A)
MMV  A 202 (-2.9A)
MMV  A 202 ( 4.6A)
MMV  A 202 ( 4.2A)
None
 0.59A 3hbbD-6cxmA:
19.4		 3hbbD-6cxmA:
8.64