Receptor
PDB id Resolution Class Description Source Keywords
3WVC 2 Å NON-ENZYME: OTHER GUANYLYLPYRIDINOL (GP)-BOUND HCGF FROM METHANOCALDOCOCCUS JA METHANOCALDOCOCCUS JANNASCHII THIOESTERASE HYDROLASE
Ref.: PROTEIN-PYRIDINOL THIOESTER PRECURSOR FOR BIOSYNTHE THE ORGANOMETALLIC ACYL-IRON LIGAND IN [FE]-HYDROGE COFACTOR NAT COMMUN V. 6 6895 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:202;
A:201;
B:203;
B:204;
B:205;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FEG B:201;
Valid;
none;
submit data
542.393 C19 H23 N6 O11 P Cc1c(...
ZGP A:203;
Invalid;
none;
submit data
558.459 C19 H23 N6 O10 P S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WVC 2 Å NON-ENZYME: OTHER GUANYLYLPYRIDINOL (GP)-BOUND HCGF FROM METHANOCALDOCOCCUS JA METHANOCALDOCOCCUS JANNASCHII THIOESTERASE HYDROLASE
Ref.: PROTEIN-PYRIDINOL THIOESTER PRECURSOR FOR BIOSYNTHE THE ORGANOMETALLIC ACYL-IRON LIGAND IN [FE]-HYDROGE COFACTOR NAT COMMUN V. 6 6895 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3WVC - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3WVC - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3WVC - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FEG; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 FEG 1 1
2 ZGP 0.87619 0.964286
3 YGP 0.642857 0.883721
4 GNH 0.628571 0.869048
5 GP3 0.625 0.903614
6 Y9Z 0.622807 0.885057
7 GSP 0.62037 0.83908
8 GDP 0.619048 0.879518
9 5GP 0.601942 0.890244
10 G 0.601942 0.890244
11 GTP 0.601852 0.879518
12 GMV 0.601852 0.858824
13 GCP 0.59633 0.880952
14 G1R 0.59633 0.891566
15 GNP 0.590909 0.858824
16 G2R 0.578947 0.870588
17 GP2 0.574074 0.870588
18 GPG 0.573913 0.892857
19 GDX 0.570248 0.903614
20 GDP MG 0.563636 0.837209
21 GFB 0.563025 0.915663
22 GDR 0.563025 0.915663
23 JB2 0.561983 0.915663
24 JB3 0.56 0.927711
25 GDP BEF 0.558559 0.818182
26 GKE 0.554622 0.892857
27 GDC 0.554622 0.892857
28 GDD 0.554622 0.892857
29 GAV 0.552632 0.848837
30 GTG 0.55 0.894118
31 GKD 0.54918 0.892857
32 G2P 0.548673 0.870588
33 6CK 0.545455 0.872093
34 G3A 0.545455 0.903614
35 GPD 0.544715 0.951807
36 ALF 5GP 0.544643 0.808989
37 GTP MG 0.54386 0.837209
38 BEF GDP 0.54386 0.808989
39 GDP ALF 0.543103 0.808989
40 G5P 0.540984 0.903614
41 NGD 0.53125 0.892857
42 GDP AF3 0.529915 0.808989
43 FE9 0.529851 0.804124
44 GCP G 0.525862 0.847059
45 U2G 0.51938 0.850575
46 MGD 0.518797 0.813187
47 G G 0.516667 0.891566
48 CG2 0.51145 0.850575
49 GDP 7MG 0.504 0.892857
50 2MD 0.496241 0.813187
51 GMP 0.495146 0.77381
52 PGD 0.492754 0.840909
53 MD1 0.492754 0.833333
54 I2C FE2 CMO CMO 0.492647 0.836957
55 G4P 0.487395 0.86747
56 DBG 0.485714 0.882353
57 CAG 0.485294 0.844444
58 0O2 0.483607 0.86747
59 G3D 0.483051 0.86747
60 TPG 0.475177 0.808511
61 3GP 0.468468 0.855422
62 G4M 0.463087 0.908046
63 U A G G 0.456522 0.891566
64 BGO 0.451852 0.904762
65 G A A A 0.449275 0.880952
66 GPX 0.447154 0.833333
67 2GP 0.442478 0.845238
68 GGM 0.442029 0.883721
69 PGD O 0.441379 0.778947
70 G1R G1R 0.434483 0.904762
71 GPC 0.432624 0.822222
72 G1G 0.426573 0.905882
73 GH3 0.419355 0.879518
74 DGI 0.416667 0.858824
75 DGT 0.414634 0.858824
76 IDP 0.411765 0.855422
77 G C 0.411348 0.83908
78 G G U 0.410448 0.891566
79 DG 0.401709 0.869048
80 DGP 0.401709 0.869048
81 U G A 0.401274 0.850575
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WVC; Ligand: FEG; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 3wvc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GGO ENO 0.02293 0.4201 6.47059
2 3GGO NAI 0.02293 0.4201 6.47059
3 1QH5 GBP 0.01445 0.40363 6.47059
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