Receptor
PDB id Resolution Class Description Source Keywords
3WVC 2 Å EC: 3.1.2.- 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 EC: 3.1.2.- 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 7 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 6 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 6 families.
1 3WVC - FEG C19 H23 N6 O11 P Cc1c(nc(c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FEG; Similar ligands found: 78
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 GMV 0.601852 0.858824
12 GTP 0.601852 0.879518
13 G1R 0.59633 0.891566
14 GCP 0.59633 0.880952
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 GDC 0.554622 0.892857
26 GKE 0.554622 0.892857
27 GDD 0.554622 0.892857
28 KB7 0.554545 0.793103
29 GDP BEF 0.553571 0.847059
30 GAV 0.552632 0.848837
31 GTG 0.55 0.894118
32 GKD 0.54918 0.892857
33 G2P 0.548673 0.870588
34 GTP MG 0.548673 0.86747
35 6CK 0.545455 0.872093
36 G3A 0.545455 0.903614
37 GPD 0.544715 0.951807
38 ALF 5GP 0.544643 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 U2G 0.51938 0.850575
45 MGD 0.518797 0.813187
46 CG2 0.51145 0.850575
47 GDP 7MG 0.504 0.892857
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 I2C FE2 CMO CMO 0.485507 0.836957
55 CAG 0.485294 0.844444
56 KBD 0.483607 0.813953
57 0O2 0.483607 0.86747
58 G3D 0.483051 0.86747
59 TPG 0.475177 0.808511
60 3GP 0.468468 0.855422
61 KBJ 0.468254 0.827586
62 G4M 0.463087 0.908046
63 BGO 0.451852 0.904762
64 GPX 0.447154 0.833333
65 2GP 0.442478 0.845238
66 GGM 0.442029 0.883721
67 PGD O 0.441379 0.778947
68 G1R G1R 0.434483 0.904762
69 GPC 0.432624 0.822222
70 G1G 0.426573 0.905882
71 AKW 0.42029 0.852273
72 GH3 0.419355 0.879518
73 DGI 0.416667 0.858824
74 DGT 0.414634 0.858824
75 IDP 0.411765 0.855422
76 G C 0.411348 0.83908
77 DG 0.401709 0.869048
78 DGP 0.401709 0.869048
Similar Ligands (3D)
Ligand no: 1; Ligand: FEG; Similar ligands found: 0
No: Ligand Similarity coefficient
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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