Receptor
PDB id Resolution Class Description Source Keywords
6GGJ 2.1 Å EC: 4.2.3.146 CRYSTAL STRUCTURE OF COTB2 IN COMPLEX WITH ALENDRONATE STREPTOMYCES MELANOSPOROFACIENS TERPENE SYNTHASE CYCLOOCTATIN LYASE
Ref.: TOWARDS A COMPREHENSIVE UNDERSTANDING OF THE STRUCT DYNAMICS OF A BACTERIAL DITERPENE SYNTHASE DURING C NAT COMMUN V. 9 3971 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:404;
B:404;
B:403;
A:402;
A:403;
B:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
AHD B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
245.064 C4 H9 N O7 P2 C(CC(...
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: AHD; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 AHD 1 1
2 212 0.566667 0.85
3 252 MG 0.459459 0.613636
4 H23 MG 0.459459 0.613636
5 NRD 0.428571 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: AHD; Similar ligands found: 26
No: Ligand Similarity coefficient
1 210 0.9752
2 ZOL 0.9365
3 0M9 0.9241
4 DMO 0.9140
5 028 0.9062
6 RIS 0.8988
7 AOR 0.8851
8 FLC 0.8806
9 CIT 0.8791
10 HCA 0.8781
11 ICT 0.8775
12 SIF 0.8687
13 1U1 0.8654
14 1AL 0.8624
15 NZ2 0.8619
16 TRA 0.8619
17 IPM 0.8608
18 V6F 0.8607
19 EMZ 0.8604
20 7A3 0.8592
21 SF9 0.8575
22 6R8 0.8571
23 NCD 0.8551
24 KBB 0.8526
25 KG1 0.8525
26 TRC 0.8508
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
APoc FAQ
Feedback