Receptor
PDB id Resolution Class Description Source Keywords
2NYA 2.5 Å EC: 1.7.99.4 CRYSTAL STRUCTURE OF THE PERIPLASMIC NITRATE REDUCTASE (NAP) FROM ESCHERICHIA COLI ESCHERICHIA COLI K12 MOLYBDENUM NITRATE REDUCTASE OXIDOREDUCTASE
Ref.: SPECTROPOTENTIOMETRIC AND STRUCTURAL ANALYSIS OF THE PERIPLASMIC NITRATE REDUCTASE FROM ESCHERICHIA COLI J.BIOL.CHEM. V. 282 6425 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6MO A:2002;
F:5002;
Part of Protein;
Part of Protein;
none;
none;
submit data
95.94 Mo [Mo+6...
MGD A:3001;
A:4001;
F:6001;
F:7001;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
740.557 C20 H26 N10 O13 P2 S2 c1nc2...
SF4 A:2001;
F:5001;
Part of Protein;
Part of Protein;
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
2NYA 2.5 Å EC: 1.7.99.4 CRYSTAL STRUCTURE OF THE PERIPLASMIC NITRATE REDUCTASE (NAP) FROM ESCHERICHIA COLI ESCHERICHIA COLI K12 MOLYBDENUM NITRATE REDUCTASE OXIDOREDUCTASE
Ref.: SPECTROPOTENTIOMETRIC AND STRUCTURAL ANALYSIS OF THE PERIPLASMIC NITRATE REDUCTASE FROM ESCHERICHIA COLI J.BIOL.CHEM. V. 282 6425 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2NYA - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2NYA - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2JIR - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
2 2NAP - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
3 2JIP - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
4 2JIQ - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
5 2V45 - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
6 2JIO - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
7 2JIM - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
8 2V3V - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
9 2NYA - MGD C20 H26 N10 O13 P2 S2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MGD; Similar ligands found: 79
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 G 0.568807 0.879518
18 5GP 0.568807 0.879518
19 GFB 0.560976 0.882353
20 GDR 0.560976 0.882353
21 G3A 0.556452 0.892857
22 GDD 0.552846 0.882353
23 GKE 0.552846 0.882353
24 GDC 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 GDX 0.53125 0.892857
39 GPD 0.53125 0.852273
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 GDP AF3 0.504065 0.8
46 GDP ALF 0.504065 0.8
47 ALF GDP 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 3GP 0.456897 0.845238
60 FE9 0.455172 0.852632
61 G1R G1R 0.445946 0.850575
62 G1G 0.438356 0.852273
63 G4M 0.435897 0.815217
64 GCP G 0.435115 0.823529
65 GH3 0.433071 0.869048
66 G A A A 0.430556 0.848837
67 A G 0.430556 0.858824
68 U A G G 0.427586 0.858824
69 R5I 0.424 0.845238
70 R7I 0.424 0.845238
71 DGT 0.417323 0.827586
72 GPX 0.415385 0.845238
73 2GP 0.408333 0.857143
74 DGI 0.408 0.827586
75 IDP 0.403226 0.86747
76 AKW 0.402778 0.863636
77 BGO 0.402778 0.850575
78 P2G 0.401639 0.790698
79 G U 0.4 0.872093
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NYA; 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: 2nya.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NYA; 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: 2nya.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NYA; 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: 2nya.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NYA; 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: 4) in the query (biounit: 2nya.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback