Potential binding sites containing nine residues derived from binding site similarity searches

DrReposER ID Hit Organism /
Macromolecule		 Interface HETATM RMSD Dali Z-score Seq. Identity (%)
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1JU6_B_LYAB315_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
ASN A 104
ASP A 219
LEU A 222
GLY A 223
TYR A 259
MET A 315		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.35A 1ju6B-2aazA:
undetectable		 1ju6B-2aazA:
58.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1JU6_C_LYAC315_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
ASN A 104
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.36A 1ju6C-2aazA:
undetectable		 1ju6C-2aazA:
58.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3pnr FALCIPAIN 2
PBICP-C

Plasmodium
falciparum;
Plasmodium
berghei 		GLN A 36
GLY A 40
SER A 41
TRP A 43
PHE A 45
SER A 46
HIS A 174
ALA A 175
GLY B 311		 None
 0.40A 1stfE-3pnrA:
29.2
1stfI-3pnrA:
undetectable		 1stfE-3pnrA:
36.65
1stfI-3pnrA:
17.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1STF_E_CCSE25_0 3qj3 CATHEPSIN L-LIKE
PROTEIN

Tenebrio molitor 		GLN A 123
GLY A 127
SER A 128
TRP A 130
PHE A 132
SER A 133
HIS A 267
ALA A 268
GLY A 77		 None
 0.40A 1stfE-3qj3A:
28.3
1stfI-3qj3A:
undetectable		 1stfE-3qj3A:
31.62
1stfI-3qj3A:
15.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3K2H_A_LYAA513_1 1ci7 PROTEIN
(THYMIDYLATE
SYNTHASE)

Pneumocystis
carinii 		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.
3K2H_A_LYAA513_1 1ci7 PROTEIN
(THYMIDYLATE
SYNTHASE)

Pneumocystis
carinii 		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.
3NMU_F_SAMF228_0 1nt2 FIBRILLARIN-LIKE
PRE-RRNA
PROCESSING PROTEIN

Archaeoglobus
fulgidus 		LYS A 42
GLY A 65
ALA A 67
GLU A 88
SER A 90
ASP A 113
ALA A 114
ASP A 133
GLN A 136		 SAM A 301 (-3.0A)
SAM A 301 ( 3.8A)
SAM A 301 (-3.1A)
SAM A 301 (-2.4A)
SAM A 301 ( 4.9A)
SAM A 301 (-3.6A)
SAM A 301 (-3.4A)
SAM A 301 (-3.7A)
SAM A 301 (-3.4A)
 0.67A 3nmuA-1nt2A:
0.2
3nmuF-1nt2A:
21.3		 3nmuA-1nt2A:
21.39
3nmuF-1nt2A:
42.80
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.
3NMU_F_SAMF228_0 4by9 FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Pyrococcus
furiosus 		LYS E 57
GLY E 81
GLU E 105
PHE E 106
SER E 107
ASP E 130
ALA E 131
ASP E 150
GLN E 153		 C X 5 ( 2.7A)
None
None
None
G A 22 ( 2.7A)
None
None
C X 5 ( 3.2A)
G A 24 ( 3.0A)
 1.03A 3nmuA-4by9E:
undetectable
3nmuF-4by9E:
34.7		 3nmuA-4by9E:
22.51
3nmuF-4by9E:
97.01
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3NMU_F_SAMF228_0 5gin FIBRILLARIN-LIKE
RRNA/TRNA
2'-O-METHYLTRANSFE
RASE

Sulfolobus
solfataricus 		LYS E 60
GLY E 84
ALA E 86
GLU E 108
SER E 110
ASP E 133
ALA E 134
ASP E 153
GLN E 156		 U I 4 ( 3.9A)
SAH E 301 (-3.8A)
SAH E 301 ( 3.7A)
SAH E 301 (-3.0A)
A G 24 ( 2.5A)
SAH E 301 (-3.5A)
SAH E 301 (-3.6A)
SAH E 301 (-3.7A)
SAH E 301 (-3.8A)
 0.69A 3nmuA-5ginE:
undetectable
3nmuF-5ginE:
36.5		 3nmuA-5ginE:
22.51
3nmuF-5ginE:
50.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3NRR_A_D16A530_1 5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Toxoplasma gondii 		GLU A 381
ILE A 402
TRP A 403
ASN A 406
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)
CB3 A 703 (-4.2A)
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)
 0.42A 3nrrA-5t0lA:
undetectable		 3nrrA-5t0lA:
42.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3NRR_A_D16A530_1 5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Toxoplasma gondii 		ILE A 402
TRP A 403
ASN A 406
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)
CB3 A 703 (-4.2A)
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)
 0.77A 3nrrA-5t0lA:
undetectable		 3nrrA-5t0lA:
42.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3NRR_B_D16B530_1 5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Toxoplasma gondii 		GLU A 381
ILE A 402
TRP A 403
ASN A 406
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)
CB3 A 703 (-4.2A)
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)
 0.42A 3nrrB-5t0lA:
undetectable		 3nrrB-5t0lA:
42.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3NRR_B_D16B530_1 5t0l BIFUNCTIONAL
DIHYDROFOLATE
REDUCTASE-THYMIDYL
ATE SYNTHASE

Toxoplasma gondii 		ILE A 402
TRP A 403
ASN A 406
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)
CB3 A 703 (-4.2A)
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)
 0.79A 3nrrB-5t0lA:
undetectable		 3nrrB-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.
3NVK_J_SAMJ228_0 2ipx RRNA
2'-O-METHYLTRANSFE
RASE FIBRILLARIN

Homo sapiens 		LYS A 144
GLY A 168
ALA A 170
GLU A 192
ASP A 217
ALA A 218
ASP A 237
VAL A 238
GLN A 240		 None
MTA A4001 (-3.3A)
MTA A4001 (-3.6A)
MTA A4001 (-2.7A)
MTA A4001 (-3.4A)
MTA A4001 (-3.4A)
MTA A4001 (-4.3A)
MTA A4001 (-4.1A)
MTA A4001 (-4.0A)
 0.98A 3nvkF-2ipxA:
undetectable
3nvkJ-2ipxA:
31.0		 3nvkF-2ipxA:
23.24
3nvkJ-2ipxA:
49.17
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3S7F_A_SAMA1000_0 3n71 HISTONE LYSINE
METHYLTRANSFERASE
SMYD1

Mus musculus 		LYS A 17
ARG A 19
HIS A 135
ASN A 180
ASN A 205
HIS A 206
TYR A 252
TYR A 270
PHE A 272		 SFG A 491 (-4.7A)
SFG A 491 (-3.9A)
SFG A 491 (-3.8A)
SFG A 491 (-4.3A)
SFG A 491 (-3.3A)
None
SFG A 491 (-4.8A)
None
SFG A 491 (-3.7A)
 0.62A 3s7fA-3n71A:
39.3
3s7fI-3n71A:
undetectable		 3s7fA-3n71A:
30.83
3s7fI-3n71A:
2.53
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3UWL_B_FOZB316_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
HIS A 188
LEU A 222
GLY A 223
PHE A 226
ASN A 227
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
UMP A 350 (-4.2A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.46A 3uwlB-2aazA:
undetectable		 3uwlB-2aazA:
41.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOG_D_C2FD302_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
LEU A 184
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 ( 4.1A)
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)
 0.44A 4fogD-2aazA:
undetectable		 4fogD-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_A_D16A301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		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		 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)
 0.34A 4foxA-2aazA:
undetectable		 4foxA-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_B_D16B302_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		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		 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)
 0.41A 4foxB-2aazA:
undetectable		 4foxB-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_E_D16E301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
GLU A 79
ILE A 100
TRP A 101
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.2A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
 0.41A 4foxE-2aazA:
undetectable		 4foxE-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4FOX_G_D16G301_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		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		 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)
 0.31A 4foxG-2aazA:
undetectable		 4foxG-2aazA:
41.32
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4K38_A_SAMA504_0 4k37 ANAEROBIC
SULFATASE-MATURATI
NG ENZYME

Clostridium
perfringens 		TYR A 21
TYR A 24
GLU A 67
SER A 122
ARG A 134
LEU A 163
VAL A 165
ILE A 192
LEU A 195		 SAM A 504 (-4.6A)
SAM A 504 ( 3.4A)
SAM A 504 (-4.1A)
SAM A 504 (-2.5A)
SAM A 504 ( 3.5A)
SAM A 504 (-3.8A)
SAM A 504 (-4.7A)
SAM A 504 (-4.0A)
SAM A 504 (-4.1A)
 0.28A 4k38A-4k37A:
60.5
4k38D-4k37A:
undetectable		 4k38A-4k37A:
100.00
4k38D-4k37A:
5.22
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4KT0_A_PQNA2001_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Pisum sativum 		MET A 691
PHE A 692
SER A 695
GLY A 696
ARG A 697
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
PQN A5001 ( 4.1A)
None
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.27A 4kt0A-4rkuA:
45.6
4kt0J-4rkuA:
undetectable		 4kt0A-4rkuA:
81.00
4kt0J-4rkuA:
6.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4KT0_A_PQNA2001_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Synechocystis sp.
PCC 6803 		MET 1 684
PHE 1 685
SER 1 688
GLY 1 689
ARG 1 690
TRP 1 693
ALA 1 717
LEU 1 718
GLY 1 723		 CLA 1 802 ( 3.2A)
PQN 1 842 (-3.8A)
PQN 1 842 (-3.4A)
PQN 1 842 ( 4.3A)
None
PQN 1 842 ( 3.3A)
PQN 1 842 (-3.2A)
PQN 1 842 ( 3.6A)
PQN 1 842 ( 3.9A)
 0.40A 4kt0A-5oy01:
46.6
4kt0J-5oy01:
undetectable		 4kt0A-5oy01:
100.00
4kt0J-5oy01:
17.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 3tq9 DIHYDROFOLATE
REDUCTASE

Coxiella burnetii 		ILE A 6
ALA A 8
LEU A 29
ALA A 30
PHE A 32
THR A 47
ILE A 51
LEU A 55
ILE A 96		 MTX A2001 (-4.0A)
MTX A2001 ( 3.4A)
MTX A2001 (-3.9A)
MTX A2001 ( 4.8A)
MTX A2001 (-4.3A)
NDP A1001 (-3.1A)
MTX A2001 (-4.3A)
MTX A2001 ( 4.5A)
MTX A2001 ( 4.2A)
 0.28A 4pssA-3tq9A:
undetectable		 4pssA-3tq9A:
43.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PSS_A_FOLA201_0 4h96 DIHYDROFOLATE
REDUCTASE

Candida albicans 		ILE A 9
ALA A 11
MET A 25
PHE A 36
THR A 58
ILE A 62
LEU A 69
ILE A 112
TYR A 118		 14Q A 202 (-4.3A)
14Q A 202 ( 3.7A)
NDP A 201 (-3.9A)
14Q A 202 (-4.0A)
NDP A 201 (-3.7A)
14Q A 202 ( 4.8A)
None
14Q A 202 ( 4.2A)
None
 0.66A 4pssA-4h96A:
undetectable		 4pssA-4h96A:
32.31
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 1zdr DIHYDROFOLATE
REDUCTASE

Geobacillus
stearothermophilu
s 		ALA A 7
LEU A 28
PHE A 31
LYS A 32
THR A 46
ILE A 50
LEU A 54
ILE A 96
THR A 115		 None
SO4 A3486 ( 4.8A)
SO4 A3486 (-4.1A)
SO4 A3484 (-3.1A)
SO4 A3483 (-3.5A)
SO4 A3486 ( 4.8A)
SO4 A3486 (-4.2A)
None
None
 0.64A 4pstA-1zdrA:
undetectable		 4pstA-1zdrA:
40.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 3tq9 DIHYDROFOLATE
REDUCTASE

Coxiella burnetii 		ALA A 8
LEU A 29
PHE A 32
LYS A 33
THR A 47
ILE A 51
LEU A 55
ILE A 96
THR A 115		 MTX A2001 ( 3.4A)
MTX A2001 (-3.9A)
MTX A2001 (-4.3A)
None
NDP A1001 (-3.1A)
MTX A2001 (-4.3A)
MTX A2001 ( 4.5A)
MTX A2001 ( 4.2A)
MTX A2001 (-4.3A)
 0.28A 4pstA-3tq9A:
undetectable		 4pstA-3tq9A:
43.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 5dxv RETHREADED DHFR

synthetic
construct 		ALA A 7
TRP A 47
PHE A 48
THR A 63
ILE A 67
LEU A 71
ILE A 111
TYR A 117
THR A 130		 NAP A 201 (-3.7A)
None
PEG A 202 ( 3.7A)
NAP A 201 (-3.7A)
PEG A 202 ( 4.9A)
None
None
None
CME A 140 ( 4.5A)
 0.41A 4pstA-5dxvA:
undetectable		 4pstA-5dxvA:
69.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4PST_A_FOLA201_0 5dxv RETHREADED DHFR

synthetic
construct 		LEU A 45
TRP A 47
PHE A 48
THR A 63
ILE A 67
LEU A 71
ILE A 111
TYR A 117
THR A 130		 PEG A 202 (-4.2A)
None
PEG A 202 ( 3.7A)
NAP A 201 (-3.7A)
PEG A 202 ( 4.9A)
None
None
None
CME A 140 ( 4.5A)
 0.69A 4pstA-5dxvA:
undetectable		 4pstA-5dxvA:
69.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5J7W_D_MTXD402_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		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		 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)
 0.41A 5j7wD-2aazA:
undetectable		 5j7wD-2aazA:
41.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5TEG_B_SAMB401_0 5teg N-LYSINE
METHYLTRANSFERASE
KMT5A

Homo sapiens 		LYS A 226
GLY A 227
ARG A 228
TYR A 271
LEU A 296
ASN A 298
HIS A 299
TYR A 336
TRP A 349		 SAM A 401 (-4.6A)
SAM A 401 ( 4.0A)
SAM A 401 (-3.7A)
SAM A 401 (-4.1A)
SAM A 401 (-4.6A)
SAM A 401 (-3.2A)
None
SAM A 401 (-4.8A)
SAM A 401 (-3.7A)
 0.14A 5tegB-5tegA:
28.0
5tegE-5tegA:
undetectable		 5tegB-5tegA:
100.00
5tegE-5tegA:
4.55
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5ZJI_A_PQNA844_1 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Pisum sativum 		MET A 691
PHE A 692
SER A 695
GLY A 696
ARG A 697
TRP A 700
ILE A 704
ALA A 724
LEU A 725		 CLA A9013 ( 3.6A)
PQN A5001 (-3.6A)
PQN A5001 (-3.5A)
PQN A5001 ( 4.1A)
None
PQN A5001 ( 3.4A)
CLA A1139 ( 4.5A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
 0.49A 5zjiA-4rkuA:
51.6
5zjiJ-4rkuA:
undetectable		 5zjiA-4rkuA:
98.04
5zjiJ-4rkuA:
5.65
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5ZJI_A_PQNA844_1 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Synechocystis sp.
PCC 6803 		MET 1 684
PHE 1 685
SER 1 688
GLY 1 689
ARG 1 690
TRP 1 693
ILE 1 697
ALA 1 717
LEU 1 718		 CLA 1 802 ( 3.2A)
PQN 1 842 (-3.8A)
PQN 1 842 (-3.4A)
PQN 1 842 ( 4.3A)
None
PQN 1 842 ( 3.3A)
None
PQN 1 842 (-3.2A)
PQN 1 842 ( 3.6A)
 0.30A 5zjiA-5oy01:
46.7
5zjiJ-5oy01:
undetectable		 5zjiA-5oy01:
64.94
5zjiJ-5oy01:
21.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F6I_A_8PRA509_1 3s88 ENVELOPE
GLYCOPROTEIN

Sudan ebolavirus 		VAL I 66
LEU I 68
GLU I 100
ALA I 101
GLY I 102
LEU I 186
LEU J 515
TYR J 517
THR J 519		 None
 0.66A 6f6iA-3s88I:
27.3
6f6iB-3s88I:
undetectable		 6f6iA-3s88I:
74.39
6f6iB-3s88I:
14.24
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6F6I_A_8PRA509_1 3s88 ENVELOPE
GLYCOPROTEIN

Sudan ebolavirus 		VAL I 66
LEU I 68
GLU I 100
ALA I 101
GLY I 102
LEU I 186
TYR J 517
THR J 519
LEU J 558		 None
 0.68A 6f6iA-3s88I:
27.3
6f6iB-3s88I:
undetectable		 6f6iA-3s88I:
74.39
6f6iB-3s88I:
14.24
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6H0G_E_Y70E502_0 4ci2 PROTEIN CEREBLON

Gallus gallus 		ASN B 353
PRO B 354
HIS B 355
HIS B 380
SER B 381
TRP B 382
TRP B 388
TRP B 402
PHE B 404		 LVY B1429 (-4.1A)
LVY B1429 (-4.7A)
LVY B1429 (-4.5A)
LVY B1429 (-4.0A)
LVY B1429 (-3.8A)
LVY B1429 (-3.1A)
LVY B1429 (-3.5A)
LVY B1429 (-3.7A)
LVY B1429 (-4.5A)
 0.34A 6h0gE-4ci2B:
50.4
6h0gF-4ci2B:
undetectable		 6h0gE-4ci2B:
46.28
6h0gF-4ci2B:
8.91
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.
6HQB_A_PQNA2001_0 4rku PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Pisum sativum 		TRP A 55
MET A 691
SER A 695
GLY A 696
ARG A 697
TRP A 700
ALA A 724
LEU A 725
GLY A 730		 CLA A1139 (-4.1A)
CLA A9013 ( 3.6A)
PQN A5001 (-3.5A)
PQN A5001 ( 4.1A)
None
PQN A5001 ( 3.4A)
PQN A5001 (-3.4A)
PQN A5001 ( 3.7A)
PQN A5001 ( 4.0A)
 0.30A 6hqbA-4rkuA:
50.2
6hqbJ-4rkuA:
undetectable		 6hqbA-4rkuA:
23.53
6hqbJ-4rkuA:
6.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6HQB_A_PQNA2001_0 5oy0 PHOTOSYSTEM I P700
CHLOROPHYLL A
APOPROTEIN A1

Synechocystis sp.
PCC 6803 		TRP 1 49
MET 1 684
SER 1 688
GLY 1 689
ARG 1 690
TRP 1 693
ALA 1 717
LEU 1 718
GLY 1 723		 CLA 1 840 (-4.7A)
CLA 1 802 ( 3.2A)
PQN 1 842 (-3.4A)
PQN 1 842 ( 4.3A)
None
PQN 1 842 ( 3.3A)
PQN 1 842 (-3.2A)
PQN 1 842 ( 3.6A)
PQN 1 842 ( 3.9A)
 0.37A 6hqbA-5oy01:
44.9
6hqbJ-5oy01:
undetectable		 6hqbA-5oy01:
100.00
6hqbJ-5oy01:
17.81
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6QYA_D_FOZD401_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		ILE A 100
TRP A 101
LEU A 184
HIS A 188
LEU A 222
GLY A 223
PHE A 226
ASN A 227
TYR A 259		 CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
None
UMP A 350 (-4.2A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
UMP A 350 ( 3.2A)
CB3 A2351 ( 4.3A)
 0.44A 6qyaD-2aazA:
undetectable		 6qyaD-2aazA:
41.01