SIMILAR PATTERNS OF AMINO ACIDS FOR 3K2H_A_LYAA513_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.
1b5d PROTEIN
(DEOXYCYTIDYLATE
HYDROXYMETHYLASE)

(Escherichia
virus T4) 		PF00303
(Thymidylat_synt) 		5 GLU A  60
TRP A  82
ASP A 171
GLY A 175
TYR A 218
 None
None
None
DCM  A 300 (-3.5A)
DCM  A 300 (-4.6A)
 0.80A 3k2hA-1b5dA:
0.0		 3k2hA-1b5dA:
17.30
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1ci7 PROTEIN (THYMIDYLATE
SYNTHASE)

(Pneumocystis
carinii) 		PF00303
(Thymidylat_synt) 		9 GLU A  65
ILE A  86
TRP A  87
LEU A 170
ASP A 202
LEU A 205
GLY A 206
TYR A 242
MET A 295
 CB3  A 768 ( 4.0A)
CB3  A 768 (-3.6A)
None
UMP  A 767 (-4.7A)
CB3  A 768 ( 3.6A)
CB3  A 768 ( 4.4A)
UMP  A 767 (-3.7A)
CB3  A 768 ( 4.7A)
CB3  A 768 (-3.8A)
 0.80A 3k2hA-1ci7A:
0.0		 3k2hA-1ci7A:
32.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1ci7 PROTEIN (THYMIDYLATE
SYNTHASE)

(Pneumocystis
carinii) 		PF00303
(Thymidylat_synt) 		9 ILE A  86
TRP A  87
LEU A 170
ASP A 202
LEU A 205
GLY A 206
PHE A 209
TYR A 242
MET A 295
 CB3  A 768 (-3.6A)
None
UMP  A 767 (-4.7A)
CB3  A 768 ( 3.6A)
CB3  A 768 ( 4.4A)
UMP  A 767 (-3.7A)
CB3  A 768 (-3.6A)
CB3  A 768 ( 4.7A)
CB3  A 768 (-3.8A)
 1.04A 3k2hA-1ci7A:
0.0		 3k2hA-1ci7A:
32.18
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.
1f0x D-LACTATE
DEHYDROGENASE

(Escherichia
coli) 		PF01565
(FAD_binding_4)
PF09330
(Lact-deh-memb) 		5 ALA A 169
SER A 159
GLU A 528
ILE A 142
LEU A 163
 None
FAD  A 600 (-4.5A)
FAD  A 600 (-3.1A)
FAD  A 600 (-3.7A)
None
 1.10A 3k2hA-1f0xA:
0.0		 3k2hA-1f0xA:
22.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1hvy THYMIDYLATE SYNTHASE

(Homo sapiens) 		PF00303
(Thymidylat_synt) 		9 GLU A  87
ILE A 108
TRP A 109
LEU A 192
ASP A 218
LEU A 221
GLY A 222
TYR A 258
MET A 311
 D16  A 414 (-3.8A)
D16  A 414 (-3.7A)
D16  A 414 (-3.7A)
None
D16  A 414 ( 3.6A)
D16  A 414 (-4.0A)
D16  A 414 (-3.3A)
UMP  A 314 ( 4.4A)
D16  A 414 (-3.4A)
 0.66A 3k2hA-1hvyA:
19.4		 3k2hA-1hvyA:
51.27
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1hvy THYMIDYLATE SYNTHASE

(Homo sapiens) 		PF00303
(Thymidylat_synt) 		7 ILE A 108
TRP A 109
LEU A 192
GLY A 222
PHE A 225
TYR A 258
MET A 311
 D16  A 414 (-3.7A)
D16  A 414 (-3.7A)
None
D16  A 414 (-3.3A)
D16  A 414 (-3.6A)
UMP  A 314 ( 4.4A)
D16  A 414 (-3.4A)
 0.98A 3k2hA-1hvyA:
19.4		 3k2hA-1hvyA:
51.27
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.
1hxh 3BETA/17BETA-HYDROXY
STEROID
DEHYDROGENASE

(Comamonas
testosteroni) 		PF13561
(adh_short_C2) 		5 ALA A  47
SER A  54
LEU A  20
GLY A  14
PHE A  35
 None
 1.05A 3k2hA-1hxhA:
2.0		 3k2hA-1hxhA:
18.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1j3j BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYLAT
E SYNTHASE

(Plasmodium
falciparum) 		PF00303
(Thymidylat_synt) 		5 ASP C 513
LEU C 516
GLY C 517
PHE C 520
TYR C 553
 UMP  C 611 (-4.9A)
None
UMP  C 611 (-3.5A)
None
UMP  C 611 (-4.9A)
 0.36A 3k2hA-1j3jC:
12.0		 3k2hA-1j3jC:
39.33
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.
1l6r HYPOTHETICAL PROTEIN
TA0175

(Thermoplasma
acidophilum) 		PF08282
(Hydrolase_3) 		5 ALA A 110
ILE A  46
LEU A  52
GLY A  43
TYR A 140
 None
None
None
CA  A 904 ( 4.4A)
None
 1.15A 3k2hA-1l6rA:
1.9		 3k2hA-1l6rA:
18.43
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.
1mqq ALPHA-D-GLUCURONIDAS
E

(Geobacillus
stearothermophilus) 		PF03648
(Glyco_hydro_67N)
PF07477
(Glyco_hydro_67C)
PF07488
(Glyco_hydro_67M) 		5 ALA A 132
SER A  95
ILE A 104
LEU A  21
PHE A 102
 None
 1.14A 3k2hA-1mqqA:
0.4		 3k2hA-1mqqA:
22.21
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.
1mz5 SIALIDASE

(Trypanosoma
rangeli) 		PF13385
(Laminin_G_3)
PF13859
(BNR_3) 		5 ALA A 442
ILE A 606
LEU A 621
LEU A 608
GLY A 422
 None
 0.95A 3k2hA-1mz5A:
undetectable		 3k2hA-1mz5A:
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.
1qh1 PROTEIN (NITROGENASE
MOLYBDENUM IRON
PROTEIN)

(Klebsiella
pneumoniae) 		PF00148
(Oxidored_nitro)
PF11844
(DUF3364) 		5 ALA B 486
GLU B 381
LEU B 406
LEU B 375
GLY B 374
 None
 1.00A 3k2hA-1qh1B:
undetectable		 3k2hA-1qh1B:
21.23
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.
1sny SNIFFER CG10964-PA

(Drosophila
melanogaster) 		PF00106
(adh_short) 		5 ALA A 247
SER A 158
ILE A 155
LEU A 214
ASP A 242
 None
 1.08A 3k2hA-1snyA:
1.7		 3k2hA-1snyA:
19.73
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.
1tis THYMIDYLATE SYNTHASE

(Escherichia
virus T4) 		PF00303
(Thymidylat_synt) 		5 ALA A  51
ASP A 179
LEU A 182
GLY A 183
TYR A 219
 None
 0.92A 3k2hA-1tisA:
29.8		 3k2hA-1tisA:
25.29
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.
1wv2 THIAZOLE
BIOSYNTHESIS PROTEIN
THIG

(Pseudomonas
aeruginosa) 		PF05690
(ThiG) 		5 ALA A1044
SER A1042
ASP A1193
LEU A1214
TYR A1141
 None
 0.97A 3k2hA-1wv2A:
undetectable		 3k2hA-1wv2A:
19.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2aaz THYMIDYLATE SYNTHASE

(Cryptococcus
neoformans) 		PF00303
(Thymidylat_synt) 		10 GLU A  79
ILE A 100
TRP A 101
LEU A 184
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315
 CB3  A2351 (-3.2A)
CB3  A2351 (-3.6A)
CB3  A2351 (-3.7A)
None
CB3  A2351 ( 3.6A)
CB3  A2351 (-4.1A)
CB3  A2351 ( 3.2A)
CB3  A2351 (-3.8A)
CB3  A2351 ( 4.3A)
CB3  A2351 (-3.4A)
 0.29A 3k2hA-2aazA:
undetectable		 3k2hA-2aazA:
31.43
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.
2b7k SCO1 PROTEIN

(Saccharomyces
cerevisiae) 		PF02630
(SCO1-SenC) 		5 ALA A 215
ILE A 141
GLY A 144
PHE A 143
TYR A 194
 None
 1.09A 3k2hA-2b7kA:
undetectable		 3k2hA-2b7kA:
17.26
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2chq REPLICATION FACTOR C
SMALL SUBUNIT

(Archaeoglobus
fulgidus) 		PF00004
(AAA)
PF08542
(Rep_fac_C) 		5 ALA A 200
SER A 193
ILE A 190
LEU A 186
GLY A 185
 None
 1.12A 3k2hA-2chqA:
undetectable		 3k2hA-2chqA:
20.39
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 GLU A 295
ILE A 316
ASP A 426
LEU A 429
GLY A 430
TYR A 466
 None
None
None
None
DU  A 611 (-3.5A)
DU  A 611 (-4.6A)
 0.86A 3k2hA-2h2qA:
38.7		 3k2hA-2h2qA:
39.70
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) 		5 ILE A 316
ASP A 426
GLY A 430
PHE A 433
TYR A 466
 None
None
DU  A 611 (-3.5A)
None
DU  A 611 (-4.6A)
 0.95A 3k2hA-2h2qA:
38.7		 3k2hA-2h2qA:
39.70
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) 		11 ALA A 287
GLU A 294
ILE A 315
TRP A 316
LEU A 399
ASP A 426
LEU A 429
GLY A 430
PHE A 433
TYR A 466
MET A 519
 CB3  A 604 ( 3.2A)
CB3  A 604 ( 3.8A)
CB3  A 604 ( 3.7A)
CB3  A 604 ( 4.4A)
None
CB3  A 604 ( 3.9A)
CB3  A 604 ( 4.4A)
CB3  A 604 ( 3.4A)
CB3  A 604 ( 3.9A)
UMP  A 603 ( 4.3A)
CB3  A 604 ( 3.5A)
 0.51A 3k2hA-2oipA:
43.6		 3k2hA-2oipA:
46.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2q8n GLUCOSE-6-PHOSPHATE
ISOMERASE

(Thermotoga
maritima) 		PF00342
(PGI) 		5 ALA A  83
GLU A 398
LEU A 220
GLY A 391
PHE A 394
 None
 1.04A 3k2hA-2q8nA:
undetectable		 3k2hA-2q8nA:
20.99
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.
2tdd THYMIDYLATE SYNTHASE

(Lactobacillus
casei) 		PF00303
(Thymidylat_synt) 		5 GLU A  60
ILE A  81
LEU A 195
ASP A 221
PHE A 228
 None
THF  A 568 ( 4.8A)
THF  A 568 (-4.6A)
UFP  A 529 (-4.7A)
THF  A 568 (-4.8A)
 0.82A 3k2hA-2tddA:
34.2		 3k2hA-2tddA:
28.86
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.
2tdd THYMIDYLATE SYNTHASE

(Lactobacillus
casei) 		PF00303
(Thymidylat_synt) 		5 GLU A  60
ILE A  81
TRP A  82
LEU A 195
PHE A 228
 None
THF  A 568 ( 4.8A)
THF  A 568 ( 4.6A)
THF  A 568 (-4.6A)
THF  A 568 (-4.8A)
 0.89A 3k2hA-2tddA:
34.2		 3k2hA-2tddA:
28.86
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.
2tdd THYMIDYLATE SYNTHASE

(Lactobacillus
casei) 		PF00303
(Thymidylat_synt) 		6 GLU A  60
LEU A 195
ASP A 221
GLY A 225
PHE A 228
TYR A 261
 None
THF  A 568 (-4.6A)
UFP  A 529 (-4.7A)
UFP  A 529 ( 4.0A)
THF  A 568 (-4.8A)
UFP  A 529 (-4.7A)
 0.80A 3k2hA-2tddA:
34.2		 3k2hA-2tddA:
28.86
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.
2tdd THYMIDYLATE SYNTHASE

(Lactobacillus
casei) 		PF00303
(Thymidylat_synt) 		6 LEU A 195
ASP A 221
LEU A 224
GLY A 225
PHE A 228
TYR A 261
 THF  A 568 (-4.6A)
UFP  A 529 (-4.7A)
THF  A 568 (-3.6A)
UFP  A 529 ( 4.0A)
THF  A 568 (-4.8A)
UFP  A 529 (-4.7A)
 0.72A 3k2hA-2tddA:
34.2		 3k2hA-2tddA:
28.86
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.
2xn6 THYROXINE-BINDING
GLOBULIN

(Homo sapiens) 		PF00079
(Serpin) 		5 ALA A 308
LEU A 127
LEU A 324
PHE A 315
MET A 178
 None
 1.12A 3k2hA-2xn6A:
undetectable		 3k2hA-2xn6A:
21.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2ygq WNT INHIBITORY
FACTOR 1

(Homo sapiens) 		PF02019
(WIF)
PF12661
(hEGF) 		5 ILE A 263
LEU A 104
GLY A 125
PHE A 257
MET A 157
 None
 1.16A 3k2hA-2ygqA:
undetectable		 3k2hA-2ygqA:
21.06
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.
2ynm LIGHT-INDEPENDENT
PROTOCHLOROPHYLLIDE
REDUCTASE SUBUNIT B

(Prochlorococcus
marinus) 		PF00148
(Oxidored_nitro)
PF08369
(PCP_red) 		5 ALA D 203
ILE D  19
LEU D 122
LEU D 140
PHE D 137
 None
 1.16A 3k2hA-2ynmD:
undetectable		 3k2hA-2ynmD:
21.63
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.
3bf0 PROTEASE 4

(Escherichia
coli) 		PF01343
(Peptidase_S49) 		5 ALA A 495
ILE A 421
LEU A 526
LEU A 522
GLY A 521
 None
 1.03A 3k2hA-3bf0A:
undetectable		 3k2hA-3bf0A:
21.94
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.
3e3p PROTEIN KINASE,
PUTATIVE GLYCOGEN
SYNTHASE KINASE

(Leishmania
major) 		PF00069
(Pkinase) 		5 TRP A 271
LEU A 243
LEU A 293
GLY A 214
PHE A 217
 None
 1.10A 3k2hA-3e3pA:
undetectable		 3k2hA-3e3pA:
23.29
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.
3euc HISTIDINOL-PHOSPHATE
AMINOTRANSFERASE 2

(Cupriavidus
pinatubonensis) 		PF00155
(Aminotran_1_2) 		5 ALA A 185
SER A 192
LEU A 244
LEU A 218
GLY A 216
 None
 1.11A 3k2hA-3eucA:
2.0		 3k2hA-3eucA:
20.91
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.
3fcj NITROALKANE OXIDASE

(Fusarium
oxysporum) 		PF00441
(Acyl-CoA_dh_1)
PF02771
(Acyl-CoA_dh_N) 		5 ALA A  13
LEU A 101
LEU A  57
GLY A  56
TYR A  49
 None
 1.13A 3k2hA-3fcjA:
undetectable		 3k2hA-3fcjA:
22.56
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix6 THYMIDYLATE SYNTHASE

(Brucella
melitensis) 		PF00303
(Thymidylat_synt) 		5 ASP A 169
LEU A 172
GLY A 173
PHE A 176
TYR A 209
 None
 0.34A 3k2hA-3ix6A:
32.8		 3k2hA-3ix6A:
34.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix6 THYMIDYLATE SYNTHASE

(Brucella
melitensis) 		PF00303
(Thymidylat_synt) 		5 LEU A 143
ASP A 169
LEU A 172
GLY A 173
PHE A 176
 None
 0.77A 3k2hA-3ix6A:
32.8		 3k2hA-3ix6A:
34.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ix6 THYMIDYLATE SYNTHASE

(Brucella
melitensis) 		PF00303
(Thymidylat_synt) 		5 SER A  54
GLU A  58
ILE A  79
TRP A  80
LEU A 143
 None
 0.76A 3k2hA-3ix6A:
32.8		 3k2hA-3ix6A:
34.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3izq ELONGATION FACTOR 1
ALPHA-LIKE PROTEIN

(Saccharomyces
cerevisiae) 		PF00009
(GTP_EFTU)
PF03143
(GTP_EFTU_D3)
PF08938
(HBS1_N) 		5 ALA 1 492
GLU 1 434
ILE 1 430
GLY 1 428
PHE 1 401
 None
 0.97A 3k2hA-3izq1:
undetectable		 3k2hA-3izq1:
20.92
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) 		12 ALA A 278
SER A 281
GLU A 285
ILE A 306
TRP A 307
LEU A 390
ASP A 416
LEU A 419
GLY A 420
PHE A 423
TYR A 456
MET A 509
 None
None
GOL  A 516 (-3.2A)
GOL  A 516 (-3.9A)
GOL  A 516 (-3.7A)
None
None
None
None
None
None
GOL  A 516 (-4.0A)
 0.42A 3k2hA-3kjrA:
52.9		 3k2hA-3kjrA:
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.
3lot UNCHARACTERIZED
PROTEIN

(Archaeoglobus
fulgidus) 		PF05853
(BKACE) 		5 ALA A  45
GLU A  36
ILE A  13
ASP A 262
GLY A 259
 None
None
None
UNL  A 503 ( 3.5A)
None
 1.17A 3k2hA-3lotA:
undetectable		 3k2hA-3lotA:
20.24
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.
3p27 ELONGATION FACTOR 1
ALPHA-LIKE PROTEIN

(Saccharomyces
cerevisiae) 		PF00009
(GTP_EFTU)
PF03143
(GTP_EFTU_D3) 		5 ALA A 492
GLU A 434
ILE A 430
GLY A 428
PHE A 401
 None
 1.01A 3k2hA-3p27A:
undetectable		 3k2hA-3p27A:
21.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pov ORF 37

(Human
gammaherpesvirus
8) 		PF01771
(Herpes_alk_exo) 		5 ALA A 288
ILE A 438
LEU A 195
GLY A 407
PHE A 408
 None
 1.09A 3k2hA-3povA:
undetectable		 3k2hA-3povA:
23.61
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.
3rwl CYTOCHROME P450
ALKANE HYDROXYLASE 1
CYP153A7

(Sphingopyxis
macrogoltabida) 		PF00067
(p450) 		5 SER A 182
ILE A 253
LEU A 227
LEU A 251
GLY A 247
 None
None
None
HEM  A 417 ( 4.3A)
None
 1.15A 3k2hA-3rwlA:
undetectable		 3k2hA-3rwlA:
20.86
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) 		5 ASP A 513
LEU A 516
GLY A 517
PHE A 520
TYR A 553
 UMP  A 611 (-4.9A)
None
UMP  A 611 (-3.3A)
None
UMP  A 611 (-4.5A)
 0.37A 3k2hA-3um6A:
42.5		 3k2hA-3um6A:
44.73
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.
3v8h THYMIDYLATE SYNTHASE

(Burkholderia
thailandensis) 		PF00303
(Thymidylat_synt) 		7 ALA A  51
SER A  54
GLU A  58
ASP A 217
LEU A 220
GLY A 221
TYR A 257
 None
None
None
None
None
None
CIT  A 400 (-4.5A)
 0.71A 3k2hA-3v8hA:
34.2		 3k2hA-3v8hA:
20.96
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.
3v8h THYMIDYLATE SYNTHASE

(Burkholderia
thailandensis) 		PF00303
(Thymidylat_synt) 		7 ALA A  51
SER A  54
GLU A  58
LEU A 189
LEU A 220
GLY A 221
TYR A 257
 None
None
None
CIT  A 400 (-4.3A)
None
None
CIT  A 400 (-4.5A)
 0.91A 3k2hA-3v8hA:
34.2		 3k2hA-3v8hA:
20.96
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.
3v8h THYMIDYLATE SYNTHASE

(Burkholderia
thailandensis) 		PF00303
(Thymidylat_synt) 		5 ALA A  51
SER A  54
GLU A  58
TRP A  80
LEU A 189
 None
None
None
None
CIT  A 400 (-4.3A)
 0.76A 3k2hA-3v8hA:
34.2		 3k2hA-3v8hA:
20.96
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.
3v8h THYMIDYLATE SYNTHASE

(Burkholderia
thailandensis) 		PF00303
(Thymidylat_synt) 		7 ALA A  51
SER A  54
GLU A 228
ASP A 217
GLY A 221
PHE A 224
TYR A 257
 None
None
None
None
None
None
CIT  A 400 (-4.5A)
 1.37A 3k2hA-3v8hA:
34.2		 3k2hA-3v8hA:
20.96
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.
3v8h THYMIDYLATE SYNTHASE

(Burkholderia
thailandensis) 		PF00303
(Thymidylat_synt) 		6 ALA A  51
SER A  54
LEU A 189
GLY A 221
PHE A 224
TYR A 257
 None
None
CIT  A 400 (-4.3A)
None
None
CIT  A 400 (-4.5A)
 1.04A 3k2hA-3v8hA:
34.2		 3k2hA-3v8hA:
20.96
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.
3v8h THYMIDYLATE SYNTHASE

(Burkholderia
thailandensis) 		PF00303
(Thymidylat_synt) 		5 ALA A  51
SER A  54
TRP A  80
LEU A 189
PHE A 224
 None
None
None
CIT  A 400 (-4.3A)
None
 0.91A 3k2hA-3v8hA:
34.2		 3k2hA-3v8hA:
20.96
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.
3wv4 NON-RIBOSOMAL
PEPTIDE SYNTHETASE

(Streptomyces
halstedii) 		PF00501
(AMP-binding) 		5 SER A 239
ILE A 238
LEU A  25
LEU A 213
GLY A 214
 None
 1.07A 3k2hA-3wv4A:
undetectable		 3k2hA-3wv4A:
22.94
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.
3wvn NON-RIBOSOMAL
PEPTIDE SYNTHETASE

(Streptomyces
halstedii) 		PF00501
(AMP-binding) 		5 SER A 239
ILE A 238
LEU A  25
LEU A 213
GLY A 214
 None
 1.15A 3k2hA-3wvnA:
undetectable		 3k2hA-3wvnA:
22.65
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.
3ziz GH5
ENDO-BETA-1,4-MANNAN
ASE

(Podospora
anserina) 		PF00150
(Cellulase) 		5 GLU A 275
ILE A 107
LEU A 166
ASP A 236
LEU A 199
 None
 1.14A 3k2hA-3zizA:
undetectable		 3k2hA-3zizA:
20.96
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.
4awe ENDO-BETA-D-1,4-MANN
ANASE

(Neurospora
sitophila) 		PF00150
(Cellulase) 		5 GLU A 300
ILE A 118
LEU A 178
ASP A 261
LEU A 223
 None
 1.13A 3k2hA-4aweA:
undetectable		 3k2hA-4aweA:
21.70
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.
4dq1 THYMIDYLATE SYNTHASE

(Staphylococcus
aureus) 		PF00303
(Thymidylat_synt) 		6 GLU A  63
LEU A 198
ASP A 224
LEU A 227
GLY A 228
TYR A 264
 None
None
None
None
UMP  A 501 ( 4.0A)
UMP  A 501 (-4.2A)
 0.88A 3k2hA-4dq1A:
33.5		 3k2hA-4dq1A:
28.83
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.
4fl3 TYROSINE-PROTEIN
KINASE SYK

(Homo sapiens) 		PF00017
(SH2)
PF07714
(Pkinase_Tyr) 		5 ALA A 521
SER A 516
LEU A 501
GLY A 380
PHE A 382
 None
None
ANP  A 701 (-4.5A)
ANP  A 701 (-3.5A)
None
 1.09A 3k2hA-4fl3A:
undetectable		 3k2hA-4fl3A:
22.14
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4fog THYMIDYLATE SYNTHASE

(Mycobacterium
tuberculosis) 		PF00303
(Thymidylat_synt) 		9 SER A  54
GLU A  58
ILE A  79
TRP A  80
LEU A 143
ASP A 169
GLY A 173
PHE A 176
TYR A 209
 C2F  A 302 (-3.4A)
None
C2F  A 302 (-3.3A)
C2F  A 302 ( 3.8A)
C2F  A 302 (-4.8A)
C2F  A 302 ( 3.9A)
C2F  A 302 (-3.2A)
C2F  A 302 (-3.7A)
C2F  A 302 ( 4.6A)
 0.54A 3k2hA-4fogA:
37.3		 3k2hA-4fogA:
28.18
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.
4h0u THYMIDYLATE SYNTHASE

(Corynebacterium
glutamicum) 		PF00303
(Thymidylat_synt) 		6 SER A  57
ASP A 172
LEU A 175
GLY A 176
PHE A 179
TYR A 212
 None
None
None
UMP  A 301 (-3.6A)
None
UMP  A 301 (-4.5A)
 0.93A 3k2hA-4h0uA:
35.9		 3k2hA-4h0uA:
27.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4h0u THYMIDYLATE SYNTHASE

(Corynebacterium
glutamicum) 		PF00303
(Thymidylat_synt) 		6 SER A  57
GLU A  61
ASP A 172
LEU A 175
GLY A 176
TYR A 212
 None
None
None
None
UMP  A 301 (-3.6A)
UMP  A 301 (-4.5A)
 0.91A 3k2hA-4h0uA:
35.9		 3k2hA-4h0uA:
27.98
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4h0u THYMIDYLATE SYNTHASE

(Corynebacterium
glutamicum) 		PF00303
(Thymidylat_synt) 		5 SER A  57
GLU A  61
ILE A  82
TRP A  83
LEU A 146
 None
 0.69A 3k2hA-4h0uA:
35.9		 3k2hA-4h0uA:
27.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4iqq THYMIDYLATE SYNTHASE

(Caenorhabditis
elegans) 		PF00303
(Thymidylat_synt) 		5 GLU A  89
ILE A 110
LEU A 194
LEU A 223
GLY A 224
 None
D16  A 402 (-4.0A)
None
D16  A 402 (-3.7A)
D16  A 402 ( 3.1A)
 0.98A 3k2hA-4iqqA:
12.4		 3k2hA-4iqqA:
35.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4iqq THYMIDYLATE SYNTHASE

(Caenorhabditis
elegans) 		PF00303
(Thymidylat_synt) 		5 GLU A  89
ILE A 110
LEU A 223
GLY A 224
TYR A 260
 None
D16  A 402 (-4.0A)
D16  A 402 (-3.7A)
D16  A 402 ( 3.1A)
D16  A 402 ( 4.2A)
 0.86A 3k2hA-4iqqA:
12.4		 3k2hA-4iqqA:
35.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4iqq THYMIDYLATE SYNTHASE

(Caenorhabditis
elegans) 		PF00303
(Thymidylat_synt) 		5 GLU A  89
ILE A 110
TRP A 111
LEU A 194
LEU A 223
 None
D16  A 402 (-4.0A)
None
None
D16  A 402 (-3.7A)
 0.92A 3k2hA-4iqqA:
12.4		 3k2hA-4iqqA:
35.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4iqq THYMIDYLATE SYNTHASE

(Caenorhabditis
elegans) 		PF00303
(Thymidylat_synt) 		5 ILE A 110
LEU A 223
GLY A 224
PHE A 227
TYR A 260
 D16  A 402 (-4.0A)
D16  A 402 (-3.7A)
D16  A 402 ( 3.1A)
D16  A 402 (-3.2A)
D16  A 402 ( 4.2A)
 1.11A 3k2hA-4iqqA:
12.4		 3k2hA-4iqqA:
35.35
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4iws PA0254

(Pseudomonas
aeruginosa) 		PF01977
(UbiD) 		5 SER A 165
ILE A 192
LEU A 199
ASP A 160
GLY A 161
 None
 1.11A 3k2hA-4iwsA:
undetectable		 3k2hA-4iwsA:
22.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4m0d N-ACETYLMURAMIC ACID
6-PHOSPHATE ETHERASE

(Haemophilus
influenzae) 		PF01380
(SIS) 		5 SER A 218
ILE A  61
ASP A 139
GLY A  69
PHE A  65
 None
 1.15A 3k2hA-4m0dA:
undetectable		 3k2hA-4m0dA:
20.69
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4obw 2-METHOXY-6-POLYPREN
YL-1,4-BENZOQUINOL
METHYLASE,
MITOCHONDRIAL

(Saccharomyces
cerevisiae) 		PF01209
(Ubie_methyltran) 		5 ALA A 161
LEU A 130
GLY A 128
PHE A 127
MET A 144
 None
 1.15A 3k2hA-4obwA:
undetectable		 3k2hA-4obwA:
18.91
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.
4rpf HOMOSERINE KINASE

(Yersinia pestis) 		PF00288
(GHMP_kinases_N)
PF08544
(GHMP_kinases_C) 		5 ALA A 100
SER A  99
ILE A  64
LEU A 107
GLY A 106
 CIT  A 401 (-3.8A)
CIT  A 401 (-2.8A)
None
None
None
 1.11A 3k2hA-4rpfA:
undetectable		 3k2hA-4rpfA:
18.16
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.
4s17 GLUTAMINE SYNTHETASE

(Bifidobacterium
adolescentis) 		PF00120
(Gln-synt_C)
PF03951
(Gln-synt_N) 		5 ALA A 222
GLU A 228
LEU A 243
ASP A 372
GLY A 275
 None
MG  A 501 (-2.4A)
None
None
None
 1.14A 3k2hA-4s17A:
undetectable		 3k2hA-4s17A:
23.48
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.
4s1n PHOSPHORIBOSYLGLYCIN
AMIDE
FORMYLTRANSFERASE

(Streptococcus
pneumoniae) 		PF00551
(Formyl_trans_N) 		5 ALA A 118
SER A 126
ILE A 163
ASP A 157
PHE A 159
 None
 0.98A 3k2hA-4s1nA:
3.0		 3k2hA-4s1nA:
17.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xsc THYMIDYLATE SYNTHASE

(Human
alphaherpesvirus
3) 		PF00303
(Thymidylat_synt) 		6 GLU A  75
ILE A  96
ASP A 206
LEU A 209
GLY A 210
TYR A 246
 1PE  A1002 ( 4.4A)
1PE  A1002 (-4.6A)
None
None
BVP  A1001 (-3.4A)
BVP  A1001 (-4.5A)
 0.82A 3k2hA-4xscA:
9.1		 3k2hA-4xscA:
33.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xsc THYMIDYLATE SYNTHASE

(Human
alphaherpesvirus
3) 		PF00303
(Thymidylat_synt) 		6 GLU A  75
ILE A  96
LEU A 180
LEU A 209
GLY A 210
TYR A 246
 1PE  A1002 ( 4.4A)
1PE  A1002 (-4.6A)
BVP  A1001 ( 4.5A)
None
BVP  A1001 (-3.4A)
BVP  A1001 (-4.5A)
 0.94A 3k2hA-4xscA:
9.1		 3k2hA-4xscA:
33.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xsc THYMIDYLATE SYNTHASE

(Human
alphaherpesvirus
3) 		PF00303
(Thymidylat_synt) 		5 GLU A  75
ILE A  96
TRP A  97
LEU A 180
GLY A 210
 1PE  A1002 ( 4.4A)
1PE  A1002 (-4.6A)
1PE  A1002 (-4.7A)
BVP  A1001 ( 4.5A)
BVP  A1001 (-3.4A)
 0.87A 3k2hA-4xscA:
9.1		 3k2hA-4xscA:
33.86
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.
4z19 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
SYNTHASE 3

(Yersinia pestis) 		PF08541
(ACP_syn_III_C)
PF08545
(ACP_syn_III) 		5 ALA A  91
ILE A 135
LEU A   6
LEU A  75
GLY A  74
 None
 1.17A 3k2hA-4z19A:
undetectable		 3k2hA-4z19A:
19.58
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.
4z7r COENZYME PQQ
SYNTHESIS PROTEIN B

(Methylobacterium
extorquens) 		PF12706
(Lactamase_B_2) 		5 ILE A 250
TRP A 288
LEU A 213
ASP A 216
GLY A 217
 None
 1.15A 3k2hA-4z7rA:
undetectable		 3k2hA-4z7rA:
22.20
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4zdm GLUTAMATE RECEPTOR
KAINATE-LIKE PROTEIN

(Pleurobrachia
bachei) 		PF10613
(Lig_chan-Glu_bd) 		5 ALA A 154
SER A 155
LEU A 217
ASP A 190
TYR A 174
 None
 1.15A 3k2hA-4zdmA:
undetectable		 3k2hA-4zdmA:
20.90
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.
4zva DIGUANYLATE CYCLASE
DOSC

(Escherichia
coli) 		PF11563
(Protoglobin) 		5 ALA A 147
LEU A  56
LEU A 115
GLY A 111
PHE A 112
 None
HEM  A 201 ( 4.9A)
None
HEM  A 201 ( 3.9A)
HEM  A 201 (-3.6A)
 1.17A 3k2hA-4zvaA:
undetectable		 3k2hA-4zvaA:
15.23
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.
4zvb DIGUANYLATE CYCLASE
DOSC

(Escherichia
coli) 		PF11563
(Protoglobin) 		5 ALA A 147
LEU A  56
LEU A 115
GLY A 111
PHE A 112
 None
HEM  A 201 (-4.3A)
None
HEM  A 201 ( 4.2A)
HEM  A 201 (-3.6A)
 1.14A 3k2hA-4zvbA:
undetectable		 3k2hA-4zvbA:
15.48
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.
5giu PROLINE DIPEPTIDASE

(Deinococcus
radiodurans) 		PF00557
(Peptidase_M24)
PF01321
(Creatinase_N) 		5 ALA A  23
SER A  95
GLU A  94
LEU A 120
GLY A 121
 None
 1.10A 3k2hA-5giuA:
undetectable		 3k2hA-5giuA:
23.03
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5h3a ORF70

(Human
gammaherpesvirus
8) 		PF00303
(Thymidylat_synt) 		5 GLU A 111
ILE A 132
LEU A 216
GLY A 246
TYR A 282
 D16  A 401 ( 4.7A)
D16  A 401 ( 4.0A)
None
D16  A 401 ( 3.2A)
UMP  A 402 (-4.5A)
 0.95A 3k2hA-5h3aA:
19.3		 3k2hA-5h3aA:
32.64
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.
5ijl DNA POLYMERASE II
LARGE SUBUNIT

(Pyrococcus
abyssi) 		PF03833
(PolC_DP2) 		5 ALA A 968
ILE A 991
LEU A 995
LEU A 920
GLY A 919
 None
 1.11A 3k2hA-5ijlA:
undetectable		 3k2hA-5ijlA:
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.
5j7w THYMIDYLATE SYNTHASE

(Enterococcus
faecalis) 		PF00303
(Thymidylat_synt) 		5 GLU A  59
ASP A 220
LEU A 223
GLY A 224
TYR A 260
 None
 0.65A 3k2hA-5j7wA:
33.9		 3k2hA-5j7wA:
28.96
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.
5jp9 CMP
5-HYDROXYMETHYLASE

(Streptomyces
rimofaciens) 		PF00303
(Thymidylat_synt) 		5 ALA A  60
GLU A  68
ASP A 178
GLY A 182
TYR A 218
 None
None
None
DCM  A 401 ( 3.7A)
None
 1.15A 3k2hA-5jp9A:
22.9		 3k2hA-5jp9A:
20.11
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5nqa POLYPEPTIDE
N-ACETYLGALACTOSAMIN
YLTRANSFERASE 4

(Homo sapiens) 		no annotation 5 GLU A 231
ILE A 259
LEU A 106
GLY A  78
PHE A 266
 EDO  A 604 (-3.4A)
None
None
None
None
 1.11A 3k2hA-5nqaA:
undetectable		 3k2hA-5nqaA:
8.98
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) 		9 GLU A 381
ILE A 402
TRP A 403
LEU A 486
ASP A 513
LEU A 516
GLY A 517
TYR A 553
MET A 608
 CB3  A 703 ( 4.1A)
CB3  A 703 (-3.4A)
CB3  A 703 (-4.1A)
UMP  A 701 (-4.7A)
CB3  A 703 ( 3.8A)
CB3  A 703 (-3.7A)
CB3  A 703 ( 3.0A)
UMP  A 701 (-4.4A)
CB3  A 703 (-3.6A)
 0.59A 3k2hA-5t0lA:
45.9		 3k2hA-5t0lA:
42.73
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) 		9 ILE A 402
TRP A 403
LEU A 486
ASP A 513
LEU A 516
GLY A 517
PHE A 520
TYR A 553
MET A 608
 CB3  A 703 (-3.4A)
CB3  A 703 (-4.1A)
UMP  A 701 (-4.7A)
CB3  A 703 ( 3.8A)
CB3  A 703 (-3.7A)
CB3  A 703 ( 3.0A)
CB3  A 703 (-3.8A)
UMP  A 701 (-4.4A)
CB3  A 703 (-3.6A)
 0.88A 3k2hA-5t0lA:
45.9		 3k2hA-5t0lA:
42.73
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.
5uoh CARBOXYLESTERASE A

(Mycobacterium
tuberculosis) 		PF00561
(Abhydrolase_1) 		5 ALA A 145
SER A 146
ILE A 116
LEU A 136
TYR A 227
 None
 1.17A 3k2hA-5uohA:
undetectable		 3k2hA-5uohA:
20.84
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5xnz CRED

(Streptomyces
cremeus) 		no annotation 5 ALA A 451
TRP A 170
LEU A 267
LEU A 165
GLY A 164
 None
 1.15A 3k2hA-5xnzA:
undetectable		 3k2hA-5xnzA:
10.47
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5yfb DIPEPTIDYL PEPTIDASE
3

(Armillaria
tabescens) 		no annotation 5 GLU A 359
ILE A 349
LEU A 615
LEU A 445
GLY A 449
 None
 1.10A 3k2hA-5yfbA:
undetectable		 3k2hA-5yfbA:
12.17
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.
5yq7 PRECURSOR FOR L
SUBUNITS OF
PHOTOSYNTHETIC
REACTION CENTER
PRECURSOR FOR M
SUBUNITS OF
PHOTOSYNTHETIC
REACTION CENTER

(Roseiflexus
castenholzii) 		no annotation 5 SER M 554
GLU M 557
ILE M 546
LEU M 539
GLY L 262
 None
FE  L1005 (-1.7A)
None
None
None
 1.01A 3k2hA-5yq7M:
undetectable		 3k2hA-5yq7M:
9.78
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.
6auj THYMIDYLATE SYNTHASE

(Elizabethkingia
anophelis) 		PF00303
(Thymidylat_synt) 		5 SER A  62
GLU A  66
ILE A  87
TRP A  88
LEU A 151
 None
PGE  A 301 (-4.1A)
PGE  A 301 ( 4.2A)
PGE  A 301 (-3.5A)
None
 0.62A 3k2hA-6aujA:
33.3		 3k2hA-6aujA:
29.55
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.
6auj THYMIDYLATE SYNTHASE

(Elizabethkingia
anophelis) 		PF00303
(Thymidylat_synt) 		5 SER A  62
ILE A  87
TRP A  88
LEU A 151
PHE A 184
 None
PGE  A 301 ( 4.2A)
PGE  A 301 (-3.5A)
None
PGE  A 301 (-3.7A)
 1.04A 3k2hA-6aujA:
33.3		 3k2hA-6aujA:
29.55
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 6 SER A  54
GLU A  58
ASP A 169
LEU A 172
GLY A 173
TYR A 209
 None
CB3  A 701 ( 4.3A)
CB3  A 701 ( 3.6A)
CB3  A 701 (-3.5A)
CB3  A 701 (-3.3A)
UMP  A 702 ( 4.2A)
 0.81A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 6 SER A  54
GLU A  58
ILE A  79
ASP A 169
GLY A 173
TYR A 209
 None
CB3  A 701 ( 4.3A)
CB3  A 701 (-3.9A)
CB3  A 701 ( 3.6A)
CB3  A 701 (-3.3A)
UMP  A 702 ( 4.2A)
 0.74A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 6 SER A  54
GLU A  58
ILE A  79
LEU A 143
ASP A 169
GLY A 173
 None
CB3  A 701 ( 4.3A)
CB3  A 701 (-3.9A)
None
CB3  A 701 ( 3.6A)
CB3  A 701 (-3.3A)
 0.84A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 5 SER A  54
GLU A  58
ILE A  79
TRP A  80
LEU A 143
 None
CB3  A 701 ( 4.3A)
CB3  A 701 (-3.9A)
None
None
 0.42A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 6 SER A  54
GLU A  58
LEU A 143
ASP A 169
LEU A 172
GLY A 173
 None
CB3  A 701 ( 4.3A)
None
CB3  A 701 ( 3.6A)
CB3  A 701 (-3.5A)
CB3  A 701 (-3.3A)
 0.94A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 5 SER A  54
ILE A  79
GLY A 173
PHE A 176
TYR A 209
 None
CB3  A 701 (-3.9A)
CB3  A 701 (-3.3A)
CB3  A 701 (-3.8A)
UMP  A 702 ( 4.2A)
 1.06A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 5 SER A  54
ILE A  79
LEU A 143
GLY A 173
PHE A 176
 None
CB3  A 701 (-3.9A)
None
CB3  A 701 (-3.3A)
CB3  A 701 (-3.8A)
 1.09A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 5 SER A  54
ILE A  79
TRP A  80
LEU A 143
PHE A 176
 None
CB3  A 701 (-3.9A)
None
None
CB3  A 701 (-3.8A)
 0.80A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64
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.
6cdz THYMIDYLATE SYNTHASE

(Escherichia
coli) 		no annotation 5 SER A  54
LEU A 172
GLY A 173
PHE A 176
TYR A 209
 None
CB3  A 701 (-3.5A)
CB3  A 701 (-3.3A)
CB3  A 701 (-3.8A)
UMP  A 702 ( 4.2A)
 1.13A 3k2hA-6cdzA:
36.5		 3k2hA-6cdzA:
15.64