Receptor
PDB id Resolution Class Description Source Keywords
2VPY 2.5 Å EC: 1.-.-.- POLYSULFIDE REDUCTASE WITH BOUND QUINONE INHIBITOR, PENTACHLOROPHENOL (PCP) THERMUS THERMOPHILUS OXIDOREDUCTASE MOLYBDOPTERIN GUANINE DINUCLEOTIDE IRON-SULFUR METAL-BINDING MOLYBDOPTERIN INTEGRAL MEMBRANE PROTEIN MGD MPT IRON FE4S4 4FE-4S MOLYBDENUM IRON SULFUR CLUSTER
Ref.: MOLECULAR MECHANISM OF ENERGY CONSERVATION IN POLYSULFIDE RESPIRATION. NAT.STRUCT.MOL.BIOL. V. 15 730 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MGD A:1765;
A:1766;
E:1765;
E:1766;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
MO A:1767;
E:1767;
Part of Protein;
Part of Protein;
none;
none;
submit data
95.94 Mo [Mo]
PCI C:1252;
G:1251;
Valid;
Valid;
none;
none;
submit data
266.337 C6 H Cl5 O c1(c(...
SF4 A:1764;
B:1194;
B:1195;
B:1196;
B:1197;
E:1764;
F:1194;
F:1195;
F:1196;
F:1197;
Part of Protein;
Part of Protein;
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;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VPY 2.5 Å EC: 1.-.-.- POLYSULFIDE REDUCTASE WITH BOUND QUINONE INHIBITOR, PENTACHLOROPHENOL (PCP) THERMUS THERMOPHILUS OXIDOREDUCTASE MOLYBDOPTERIN GUANINE DINUCLEOTIDE IRON-SULFUR METAL-BINDING MOLYBDOPTERIN INTEGRAL MEMBRANE PROTEIN MGD MPT IRON FE4S4 4FE-4S MOLYBDENUM IRON SULFUR CLUSTER
Ref.: MOLECULAR MECHANISM OF ENERGY CONSERVATION IN POLYSULFIDE RESPIRATION. NAT.STRUCT.MOL.BIOL. V. 15 730 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 2VPZ - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 2VPY - PCI C6 H Cl5 O c1(c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 2VPZ - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 2VPY - PCI C6 H Cl5 O c1(c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 families.
1 2VPZ - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 2VPY - PCI C6 H Cl5 O c1(c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MGD; Similar ligands found: 82
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 9GM 0.587719 0.870588
14 GNP 0.587719 0.870588
15 GMV 0.584071 0.870588
16 Y9Z 0.578512 0.813187
17 5GP 0.568807 0.879518
18 G 0.568807 0.879518
19 GFB 0.560976 0.882353
20 GDR 0.560976 0.882353
21 G3A 0.556452 0.892857
22 GDC 0.552846 0.882353
23 GKE 0.552846 0.882353
24 GDD 0.552846 0.882353
25 G5P 0.552 0.892857
26 GAV 0.550847 0.904762
27 GTG 0.548387 0.862069
28 GKD 0.547619 0.882353
29 MD1 0.547445 0.97619
30 6CK 0.544 0.862069
31 GP2 0.54386 0.860465
32 NGD 0.541985 0.882353
33 MTE 0.541284 0.855422
34 JB2 0.535433 0.882353
35 G2P 0.533898 0.860465
36 GPG 0.532787 0.882353
37 YGP 0.532258 0.895349
38 GPD 0.53125 0.852273
39 GDX 0.53125 0.892857
40 JB3 0.522727 0.872093
41 FEG 0.518797 0.813187
42 ALF 5GP 0.516949 0.8
43 ZGP 0.514925 0.844444
44 CAG 0.507246 0.815217
45 ALF GDP 0.504065 0.8
46 GDP ALF 0.504065 0.8
47 GDP AF3 0.504065 0.8
48 PTE 0.503937 0.827586
49 G G 0.5 0.870588
50 U2G 0.496296 0.905882
51 G3D 0.495868 0.879518
52 0O2 0.484127 0.879518
53 CG2 0.478261 0.905882
54 TPG 0.475862 0.879121
55 G4P 0.475806 0.879518
56 GDP 7MG 0.469697 0.83908
57 GMP 0.46789 0.785714
58 DBG 0.465753 0.872093
59 KB7 0.46281 0.744444
60 KBD 0.460938 0.764045
61 3GP 0.456897 0.845238
62 FE9 0.455172 0.852632
63 KBJ 0.44697 0.73913
64 G1R G1R 0.445946 0.850575
65 G1G 0.438356 0.852273
66 G4M 0.435897 0.815217
67 GCP G 0.435115 0.823529
68 GH3 0.433071 0.869048
69 A G 0.430556 0.858824
70 G A A A 0.430556 0.848837
71 U A G G 0.427586 0.858824
72 R7I 0.424 0.845238
73 R5I 0.424 0.845238
74 DGT 0.417323 0.827586
75 GPX 0.415385 0.845238
76 2GP 0.408333 0.857143
77 DGI 0.408 0.827586
78 IDP 0.403226 0.86747
79 AKW 0.402778 0.863636
80 BGO 0.402778 0.850575
81 P2G 0.401639 0.790698
82 G U 0.4 0.872093
Ligand no: 2; Ligand: PCI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PCI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VPY; Ligand: MGD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2vpy.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VPY; Ligand: MGD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2vpy.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2VPY; Ligand: MGD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2vpy.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2VPY; Ligand: PCI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2vpy.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2VPY; Ligand: PCI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2vpy.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2VPY; Ligand: MGD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2vpy.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
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