Receptor
PDB id Resolution Class Description Source Keywords
5GUE 1.8 Å EC: 4.2.3.146 CRYSTAL STRUCTURE OF COTB2 (GGSPP/MG2+-BOUND FORM) FROM STRE MELANOSPOROFACIENS STREPTOMYCES MELANOSPOROFACIENS TERPENE CYCLASE FOLD DITERPENE CYCLASE LYASE BIOSYNTHETIC
Ref.: STRUCTURAL INSIGHTS INTO THE COTB2-CATALYZED CYCLIZ GERANYLGERANYL DIPHOSPHATE TO THE DITERPENE CYCLOOCTAT-9-EN-7-OL ACS CHEM. BIOL. V. 12 1621 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GGS D:401;
A:401;
C:401;
B:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
466.509 C20 H36 O6 P2 S CC(=C...
MG A:402;
D:402;
B:402;
C:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7AO3 1.45 Å EC: 4.2.3.146 CRYSTAL STRUCTURE OF COTB2 VARIANT F149L IN COMPLEX WITH ALE STREPTOMYCES MELANOSPOROFACIENS TERPENE SYNTHASE CYCLOOCTATIN LYASE
Ref.: THE IMPRESSION OF A NONEXISTING CATALYTIC EFFECT: T OF COTB2 IN GUIDING THE COMPLEX BIOSYNTHESIS OF CYCLOOCTAT-9-EN-7-OL. J.AM.CHEM.SOC. 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GGJ - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 7AO3 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
3 7AO0 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
4 7AO2 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
5 5GUE - GGS C20 H36 O6 P2 S CC(=CCC/C(....
6 7AO1 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
7 6GGI - EXW C20 H31 F CC1=CCCC(=....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GGJ - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 7AO3 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
3 7AO0 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
4 7AO2 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
5 5GUE - GGS C20 H36 O6 P2 S CC(=CCC/C(....
6 7AO1 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
7 6GGI - EXW C20 H31 F CC1=CCCC(=....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GGJ - AHD C4 H9 N O7 P2 C(CC(O)(P(....
2 7AO3 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
3 7AO0 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
4 7AO2 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
5 5GUE - GGS C20 H36 O6 P2 S CC(=CCC/C(....
6 7AO1 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
7 6GGI - EXW C20 H31 F CC1=CCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GGS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GGS 1 1
2 FPS 1 1
3 GST 0.911111 0.975
4 AG8 0.701754 0.816327
5 DST 0.5625 0.85
6 OTP 0.551724 0.860465
7 ZTP 0.551724 0.860465
8 VTP 0.551724 0.860465
9 FPP 0.551724 0.880952
10 GRG 0.551724 0.880952
11 0K3 0.54717 0.790698
12 FJP 0.54717 0.809524
13 DSL 0.54717 0.790698
14 HZZ 0.490566 0.785714
15 GPP 0.482759 0.857143
16 FFF 0.476923 0.822222
17 FHP 0.473684 0.704545
18 FGG 0.469697 0.822222
19 ELR 0.455882 0.840909
20 ELU 0.455882 0.840909
21 2CF 0.454545 0.822222
22 FPF 0.454545 0.822222
23 MGM 0.449275 0.685185
24 3E9 0.441176 0.840909
25 FPQ 0.426471 0.734694
26 FII 0.41791 0.6
27 PS7 0.405063 0.804348
28 749 0.403509 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: GGS; 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 : 7AO3; Ligand: AHD; 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: 7ao3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7AO3; Ligand: AHD; 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: 7ao3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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