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 1579 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 1312 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 1130 families.
1 3WVC - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FEG; Similar ligands found: 82
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 G 0.601942 0.890244
10 5GP 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 9GM 0.590909 0.858824
17 G2R 0.578947 0.870588
18 GP2 0.574074 0.870588
19 GPG 0.573913 0.892857
20 GDX 0.570248 0.903614
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 GKE 0.554622 0.892857
26 GDC 0.554622 0.892857
27 GDD 0.554622 0.892857
28 KB7 0.554545 0.793103
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 G3A 0.545455 0.903614
34 6CK 0.545455 0.872093
35 GPD 0.544715 0.951807
36 ALF 5GP 0.544643 0.808989
37 ALF GDP 0.543103 0.808989
38 GDP ALF 0.543103 0.808989
39 G5P 0.540984 0.903614
40 NGD 0.53125 0.892857
41 GDP AF3 0.529915 0.808989
42 FE9 0.529851 0.804124
43 U2G 0.51938 0.850575
44 MGD 0.518797 0.813187
45 CG2 0.51145 0.850575
46 GDP 7MG 0.504 0.892857
47 G G 0.5 0.903614
48 2MD 0.496241 0.813187
49 GMP 0.495146 0.77381
50 PGD 0.492754 0.840909
51 MD1 0.492754 0.833333
52 G4P 0.487395 0.86747
53 DBG 0.485714 0.882353
54 CAG 0.485294 0.844444
55 KBD 0.483607 0.813953
56 0O2 0.483607 0.86747
57 G3D 0.483051 0.86747
58 TPG 0.475177 0.808511
59 3GP 0.468468 0.855422
60 KBJ 0.468254 0.827586
61 G4M 0.463087 0.908046
62 A G 0.459854 0.891566
63 U A G G 0.456522 0.891566
64 GCP G 0.456 0.833333
65 BGO 0.451852 0.904762
66 G A A A 0.449275 0.880952
67 GPX 0.447154 0.833333
68 2GP 0.442478 0.845238
69 GGM 0.442029 0.883721
70 PGD O 0.441379 0.778947
71 G1R G1R 0.434483 0.904762
72 GPC 0.432624 0.822222
73 G1G 0.426573 0.905882
74 AKW 0.42029 0.852273
75 GH3 0.419355 0.879518
76 G U 0.417266 0.83908
77 DGI 0.416667 0.858824
78 DGT 0.414634 0.858824
79 IDP 0.411765 0.855422
80 G C 0.411348 0.83908
81 DG 0.401709 0.869048
82 DGP 0.401709 0.869048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WVC; Ligand: FEG; 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: 3wvc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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