Receptor
PDB id Resolution Class Description Source Keywords
6RA3 2 Å EC: 1.-.-.- STRUCTURAL BASIS FOR RECOGNITION AND RING-CLEAVAGE OF THE PS QUINOLONE SIGNAL (PQS) BY AQDC IN COMPLEX WITH ITS PRODUCT MYCOBACTEROIDES ABSCESSUS SUBSP. ABSCEORGANISM_TAXID: 1185650 DIOXYGENASE; ALPHA/BETA HYDROLASE FOLD CATALYTIC TRIAD QUOSENSING PSEUDOMONAS QUINOLONE SIGNAL PSEUDOMONAS AERUGINOHYDROLASE
Ref.: STRUCTURAL BASIS FOR RECOGNITION AND RING-CLEAVAGE PSEUDOMONAS QUINOLONE SIGNAL (PQS) BY AQDC, A MYCOB DIOXYGENASE OF THE ALPHA / BETA-HYDROLASE FOLD FAMI J.STRUCT.BIOL. V. 207 287 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JWH E:301;
 Valid;
 none;
 submit data
263.332 C15 H21 N O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RA3 2 Å EC: 1.-.-.- STRUCTURAL BASIS FOR RECOGNITION AND RING-CLEAVAGE OF THE PS QUINOLONE SIGNAL (PQS) BY AQDC IN COMPLEX WITH ITS PRODUCT MYCOBACTEROIDES ABSCESSUS SUBSP. ABSCEORGANISM_TAXID: 1185650 DIOXYGENASE; ALPHA/BETA HYDROLASE FOLD CATALYTIC TRIAD QUOSENSING PSEUDOMONAS QUINOLONE SIGNAL PSEUDOMONAS AERUGINOHYDROLASE
Ref.: STRUCTURAL BASIS FOR RECOGNITION AND RING-CLEAVAGE PSEUDOMONAS QUINOLONE SIGNAL (PQS) BY AQDC, A MYCOB DIOXYGENASE OF THE ALPHA / BETA-HYDROLASE FOLD FAMI J.STRUCT.BIOL. V. 207 287 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 6RB3 - JWW C16 H21 N O2 CCCCCCCc1c....
2 6RA3 - JWH C15 H21 N O3 CCCCCCCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 6RB3 - JWW C16 H21 N O2 CCCCCCCc1c....
2 6RA3 - JWH C15 H21 N O3 CCCCCCCC(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4CFS - HQD C10 H9 N O2 CC1=C(C(=O....
2 2WJ6 - ZZ8 C9 H9 N O3 CC(=O)Nc1c....
3 2WJ4 - HQD C10 H9 N O2 CC1=C(C(=O....
4 6RB3 - JWW C16 H21 N O2 CCCCCCCc1c....
5 6RA3 - JWH C15 H21 N O3 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JWH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 JWH 1 1
2 ZZ8 0.5 0.651163
3 1XF 0.474576 0.615385
4 140 0.410714 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: JWH; Similar ligands found: 4
No: Ligand Similarity coefficient
1 BOG 0.9255
2 3NB 0.9114
3 JWW 0.8948
4 JZR 0.8822
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RA3; Ligand: JWH; 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: 6ra3.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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