Structure of PDB 4jvi Chain A Binding Site BS01

Receptor Information
>4jvi Chain A (length=203) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEI
DIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYR
QISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVE
ERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLR
ELG
Ligand information
Ligand IDQZN
InChIInChI=1S/C17H24ClN3O/c1-2-3-4-5-6-7-8-9-16-20-15-12-13(18)10-11-14(15)17(22)21(16)19/h10-12H,2-9,19H2,1H3
InChIKeyPLTFJOYTWYIUIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCC1=Nc2cc(Cl)ccc2C(=O)N1N
ACDLabs 12.01Clc2ccc1c(N=C(N(C1=O)N)CCCCCCCCC)c2
OpenEye OEToolkits 1.7.6CCCCCCCCCC1=Nc2cc(ccc2C(=O)N1N)Cl
FormulaC17 H24 Cl N3 O
Name3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
ChEMBLCHEMBL4518045
DrugBank
ZINCZINC000095617240
PDB chain4jvi Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jvi Structural basis for native agonist and synthetic inhibitor recognition by the Pseudomonas aeruginosa quorum sensing regulator PqsR (MvfR).
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I149 A168 L207 L208 I236 Y258
Binding residue
(residue number reindexed from 1)		I56 A75 L114 L115 I143 Y165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,IC50=5uM
Enzymatic activity
Enzyme Commision number ?
External links