Receptor
PDB id Resolution Class Description Source Keywords
1G8K 1.64 Å EC: 1.-.-.- CRYSTAL STRUCTURE ANALYSIS OF ARSENITE OXIDASE FROM ALCALIGE FAECALIS ALCALIGENES FAECALIS OXIDASE ARSENITE MOLYBDOPTERIN [3FE-4S] CLUSTER [2FE-2S]RIESKE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE 100 KDA ARSENITE OXIDASE F ALCALIGENES FAECALIS IN TWO CRYSTAL FORMS AT 1.64 A A. STRUCTURE V. 9 125 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:5007;
A:5008;
C:5107;
C:5108;
E:5207;
E:5208;
G:5307;
G:5308;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:7001;
A:7005;
C:7002;
C:7006;
E:7003;
E:7007;
E:7009;
G:7004;
G:7008;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
F3S A:5005;
C:5105;
E:5205;
G:5305;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
295.795 Fe3 S4 S1[Fe...
FES B:5006;
D:5106;
F:5206;
H:5306;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
MGD A:5001;
A:5002;
C:5101;
C:5102;
E:5201;
E:5202;
G:5301;
G:5302;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
O 4MO A:5003;
C:5103;
E:5203;
G:5303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G8K 1.64 Å EC: 1.-.-.- CRYSTAL STRUCTURE ANALYSIS OF ARSENITE OXIDASE FROM ALCALIGE FAECALIS ALCALIGENES FAECALIS OXIDASE ARSENITE MOLYBDOPTERIN [3FE-4S] CLUSTER [2FE-2S]RIESKE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF THE 100 KDA ARSENITE OXIDASE F ALCALIGENES FAECALIS IN TWO CRYSTAL FORMS AT 1.64 A A. STRUCTURE V. 9 125 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1G8J - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 1G8K - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1G8J - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 1G8K - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1G8J - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 1G8K - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MGD; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 MGD 1 1
2 PGD O 0.706349 0.954023
3 2MD 0.694215 1
4 G1R 0.636364 0.880952
5 GP3 0.635514 0.892857
6 GNH 0.623853 0.880952
7 GSP 0.616071 0.894118
8 GDP 0.614679 0.891566
9 GTP 0.612613 0.891566
10 PGD 0.606061 0.963855
11 GCP 0.59292 0.870588
12 G2R 0.589744 0.860465
13 GNP 0.587719 0.870588
14 GMV 0.584071 0.870588
15 Y9Z 0.578512 0.813187
16 G 0.568807 0.879518
17 5GP 0.568807 0.879518
18 GFB 0.560976 0.882353
19 GDR 0.560976 0.882353
20 G3A 0.556452 0.892857
21 GKE 0.552846 0.882353
22 GDC 0.552846 0.882353
23 GDD 0.552846 0.882353
24 G5P 0.552 0.892857
25 GAV 0.550847 0.904762
26 GTG 0.548387 0.862069
27 GKD 0.547619 0.882353
28 MD1 0.547445 0.97619
29 6CK 0.544 0.862069
30 GP2 0.54386 0.860465
31 NGD 0.541985 0.882353
32 MTE 0.541284 0.855422
33 JB2 0.535433 0.882353
34 GDP MG 0.534483 0.827586
35 G2P 0.533898 0.860465
36 GPG 0.532787 0.882353
37 YGP 0.532258 0.895349
38 GDX 0.53125 0.892857
39 GPD 0.53125 0.852273
40 GDP BEF 0.529915 0.808989
41 BEF GDP 0.529412 0.8
42 GCP G 0.525 0.837209
43 JB3 0.522727 0.872093
44 FEG 0.518797 0.813187
45 ALF 5GP 0.516949 0.8
46 GTP MG 0.516667 0.827586
47 ZGP 0.514925 0.844444
48 CAG 0.507246 0.815217
49 GDP ALF 0.504065 0.8
50 GDP AF3 0.504065 0.8
51 PTE 0.503937 0.827586
52 U2G 0.496296 0.905882
53 G3D 0.495868 0.879518
54 G G 0.492063 0.858824
55 0O2 0.484127 0.879518
56 CG2 0.478261 0.905882
57 TPG 0.475862 0.879121
58 G4P 0.475806 0.879518
59 GDP 7MG 0.469697 0.83908
60 GMP 0.46789 0.785714
61 DBG 0.465753 0.872093
62 3GP 0.456897 0.845238
63 FE9 0.455172 0.852632
64 G1R G1R 0.445946 0.850575
65 G1G 0.438356 0.852273
66 G4M 0.435897 0.815217
67 G G U 0.433824 0.858824
68 GH3 0.433071 0.869048
69 I2C FE2 CMO CMO 0.431507 0.827957
70 G A A A 0.430556 0.848837
71 U A G G 0.427586 0.858824
72 DGT 0.417323 0.827586
73 GPX 0.415385 0.845238
74 2GP 0.408333 0.857143
75 DGI 0.408 0.827586
76 IDP 0.403226 0.86747
77 BGO 0.402778 0.850575
78 P2G 0.401639 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 1g8k.bio2) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5X62 SAH 0.04049 0.41068 2.95567
2 5A3B APR 0.0006966 0.46984 4.51128
3 4MUQ LY0 0.01529 0.4466 4.51128
4 2NXE SAM 0.03633 0.41034 4.72441
5 3U31 NAD 0.0003058 0.5005 5.26316
6 2FK8 SAM 0.004374 0.44942 5.26316
7 4RDH AMP 0.01085 0.4433 5.26316
8 1S17 GNR 0.03465 0.41138 6.11111
9 3DMH SAM 0.0345 0.40627 6.56168
10 5HJM MTA 0.01456 0.42724 6.76692
11 5GM1 SAH 0.02524 0.40787 6.76692
12 3G2O SAM 0.04914 0.40371 6.76692
13 5MF6 AR6 0.01559 0.40185 6.76692
14 5MF6 7M2 0.01559 0.40185 6.76692
15 4Q3F TLA 0.04618 0.40614 6.83761
16 1KPG SAH 0.004856 0.44411 7.31707
17 1JQ3 AAT 0.0114 0.40347 7.43243
18 5F8F SFG 0.02801 0.42192 7.5188
19 4D79 ATP 0.008685 0.44141 7.6087
20 3LST SAH 0.04013 0.41996 8.27068
21 4NEC SAH 0.03079 0.41978 8.27068
22 1ZOS MTM 0.03038 0.41709 8.27068
23 5KOK SAH 0.02262 0.41785 8.31234
24 3OFK SAH 0.03708 0.40235 8.33333
25 2VDV SAM 0.03988 0.41692 8.94309
26 5EK3 5PK 0.04104 0.42639 9.02256
27 1G27 BB1 0.04643 0.40496 9.52381
28 1G55 SAH 0.01977 0.42073 9.77444
29 2IVF MGD 0.0000002775 0.43248 10.5263
30 1JQD SAH 0.01297 0.40725 10.5263
31 1JQD HSM 0.02341 0.40254 10.5263
32 1EU1 MGD 0.000002212 0.41056 10.7692
33 1H0H MGD 0.0000000002089 0.49363 10.7879
34 1H0H 2MD 0.0000002006 0.41021 10.7879
35 5MPT SAH 0.04548 0.40541 12.0301
36 1V6A TRE 0.02845 0.44133 12.3494
37 1TMO 2MD 0.000002072 0.41344 12.782
38 2E7Z MGD 0.000001209 0.41485 12.9298
39 5E8J SAH 0.0356 0.41955 13.6364
40 1ZN7 HSX 0.02801 0.43205 14.2857
41 5F7J ADE 0.04961 0.40098 15.9375
42 1KQF MGD 0.0000000277 0.44103 17.2932
43 5MGZ SAH 0.02686 0.41418 24.5763
44 5FA5 MTA 0.04866 0.40934 25
45 3ML1 MGD 0.00000000000001044 0.67886 34.5387
46 2IV2 MGD 0.00000000003471 0.50655 34.6853
47 2NYA MGD 0.00000002123 0.60501 35.3535
48 2V3V MGD 0.000000000000001332 0.71785 37.0678
Pocket No.: 2; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1g8k.bio2) has 65 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1g8k.bio6) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1g8k.bio6) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1g8k.bio6) has 65 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1g8k.bio6) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1g8k.bio4) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: 30
This union binding pocket(no: 8) in the query (biounit: 1g8k.bio4) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WCX MET 0.02087 0.41811 1.50376
2 2C31 ADP 0.004607 0.41233 3.00752
3 2C31 TZD 0.004776 0.41233 3.00752
4 1YBH FAD 0.001181 0.4113 3.00752
5 4XUR XYP XYP XYP XYP 0.01246 0.41099 3.31492
6 2VZ6 FEF 0.01799 0.42187 3.83387
7 1M2K APR 0.00008662 0.41853 4.01606
8 1T9D P25 0.001937 0.43154 4.51128
9 1T9D FAD 0.0004774 0.42629 4.51128
10 5FCF GLY GLY GLY 0.02974 0.40485 4.51128
11 5A0U CHT 0.04393 0.40512 5.26316
12 1DJL NAP 0.0007353 0.4048 5.7971
13 4DMG SAM 0.03046 0.4064 6.10687
14 1D4O NAP 0.0002007 0.40376 6.52174
15 5DNC ASN 0.02951 0.41443 6.76692
16 4RM0 FUC NDG GAL 0.04711 0.41081 6.96203
17 1NM5 NAP 0.003709 0.40394 9.02256
18 1V5F FAD 0.006131 0.40384 9.02256
19 1NM5 NAD 0.004307 0.40236 9.02256
20 1PNO NAP 0.0004837 0.40196 9.02256
21 2IVF MD1 0.0004575 0.41602 10.5263
22 3F81 STT 0.04369 0.40027 11.2782
23 5HWK BEZ 0.04165 0.41012 16.5414
24 3PMA SCR 0.01558 0.43664 17.2414
25 1TV5 A26 0.03971 0.40388 19.5489
26 2OX9 GAL NAG FUC 0.01289 0.41395 20.3008
27 1R27 MGD 0.00122 0.40622 21.0526
28 4KGD FAD 0.007307 0.40406 24.812
29 4KGD TDP 0.007593 0.40282 24.812
30 2IV2 2MD 0.0004323 0.40809 34.6853
Pocket No.: 9; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: 54
This union binding pocket(no: 9) in the query (biounit: 1g8k.bio1) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EGI ADP 0.0267 0.44112 2.91262
2 1OBB NAD 0.02601 0.40492 2.91667
3 2ZWS PLM 0.03442 0.45211 3.00752
4 2W9S TOP 0.02894 0.43908 3.10559
5 2VT3 ATP 0.04453 0.41749 3.25581
6 3A4T SFG 0.02392 0.41142 3.28467
7 1L1E SAH 0.005171 0.44594 3.7594
8 2HNK SAH 0.032 0.40786 3.76569
9 4PIO SAH 0.01397 0.40383 4.02477
10 4PIO AVI 0.01881 0.40042 4.02477
11 4BUZ NAD 0.0111 0.41457 4.06504
12 4BUZ OAD 0.01573 0.40169 4.06504
13 4BUZ OCZ 0.01676 0.40054 4.06504
14 4OBW SAM 0.01675 0.4272 4.28016
15 1MJT ITU 0.02591 0.42591 4.32277
16 1KPH SAH 0.006921 0.43687 4.51128
17 3N71 SFG 0.0357 0.42618 4.51128
18 1LSS NAD 0.01581 0.42266 5
19 5N53 8NB 0.04937 0.42695 5.12821
20 4KRI SAH 0.003085 0.45667 5.26316
21 2J0B UDP 0.03977 0.42849 5.26316
22 3BGD SAH 0.0484 0.40152 5.26316
23 2FKA BEF 0.005051 0.48923 5.42636
24 4FZV SAM 0.02952 0.40956 5.57103
25 3EYA FAD 0.01036 0.4013 6.01093
26 3T7S SAM 0.007508 0.44456 6.01504
27 1TPY SAH 0.004888 0.44397 6.27178
28 2V2G BEZ 0.04912 0.42138 6.43777
29 1YXM ADE 0.04513 0.41876 6.60066
30 3VSE SAH 0.006803 0.46166 6.76692
31 3GRU AMP 0.003952 0.44523 6.76692
32 1Z0N BCD 0.02633 0.42983 7.29167
33 5HVJ ANP 0.03308 0.43586 7.5188
34 1KYQ NAD 0.0223 0.42396 7.5188
35 4R6W SAH 0.01183 0.4048 7.5188
36 4USI ATP 0.04025 0.40302 7.79221
37 1NV8 SAM 0.01883 0.40456 8.09859
38 1X87 NAD 0.03675 0.40022 8.27068
39 2OOR TXP 0.001397 0.4536 9.02256
40 1X14 NAD 0.046 0.40783 9.02256
41 2J9D AMP 0.04006 0.41093 9.2437
42 2J9D ADP 0.03299 0.40722 9.2437
43 2I7C AAT 0.0116 0.40125 9.54064
44 2D5A COA 0.03523 0.40109 10.4167
45 2AOT SAH 0.01386 0.4378 10.5263
46 2EG5 SAH 0.0443 0.41761 10.5263
47 3GWZ SAH 0.01681 0.43346 12.4661
48 2BOS GLA GAL GLC NBU 0.04264 0.4305 14.7059
49 4QTU SAM 0.006881 0.44314 15.7895
50 1N2X SAM 0.01339 0.42069 15.7895
51 4II2 ATP 0.01566 0.42285 16.8675
52 3H2B SAH 0.0429 0.40412 19.5489
53 5XVK SAH 0.03438 0.40158 21.8045
54 3EGV SAH 0.04162 0.41007 28.5714
Pocket No.: 10; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1g8k.bio1) has 66 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1g8k.bio5) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1g8k.bio5) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1g8k.bio5) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1g8k.bio5) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 1g8k.bio3) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 1G8K; Ligand: MGD; Similar sites found: 1
This union binding pocket(no: 16) in the query (biounit: 1g8k.bio3) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RL4 BRR 0.03135 0.41301 7.44681
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