Receptor
PDB id Resolution Class Description Source Keywords
6RB3 2.3 Å EC: 1.-.-.- STRUCTURAL BASIS FOR RECOGNITION AND RING-CLEAVAGE OF THE PS QUINOLONE SIGNAL (PQS) BY AQDC VARIANT IN COMPLEX WITH ITS MYCOBACTERIUM ABSCESSUS 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
JWW B:301;
A:301;
E:301;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
259.343 C16 H21 N O2 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: JWW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JWW 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JWW; Similar ligands found: 49
No: Ligand Similarity coefficient
1 DBT 0.9483
2 JZR 0.9345
3 SNP 0.9175
4 C09 0.9158
5 JXB 0.9118
6 R4E 0.9032
7 LLG 0.9020
8 PNX 0.9013
9 BOG 0.8994
10 XG1 0.8979
11 KWK 0.8955
12 D87 0.8953
13 JWH 0.8948
14 QUB 0.8943
15 EYA 0.8915
16 D80 0.8911
17 EYM 0.8884
18 BHG 0.8859
19 ML1 0.8842
20 X2L 0.8837
21 AI7 0.8808
22 RNP 0.8808
23 HAN 0.8801
24 Q5M 0.8800
25 64F 0.8763
26 NAR 0.8761
27 MN QAY 0.8759
28 JYE 0.8754
29 3NB 0.8725
30 EBB 0.8719
31 IAG 0.8715
32 FIP 0.8714
33 HWH 0.8704
34 100 0.8703
35 IM5 0.8703
36 JP3 0.8703
37 XJ2 0.8683
38 5V3 0.8678
39 3N0 0.8678
40 TCW 0.8676
41 43O 0.8666
42 RKY 0.8632
43 IPL 0.8622
44 F0C 0.8620
45 5ER 0.8605
46 RNB 0.8596
47 2DT 0.8565
48 9X0 0.8563
49 JY2 0.8558
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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