Structure of PDB 7p4u Chain A Binding Site BS01

Receptor Information
>7p4u Chain A (length=204) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAE
IDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANY
RQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFV
EERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRL
RELG
Ligand information
Ligand ID5N9
InChIInChI=1S/C20H18ClF3N4O/c1-12(2)29-17-4-3-14(7-16(17)21)19-27-10-13(11-28-19)9-26-15-5-6-25-18(8-15)20(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKeyFGUVKWPOHXVGKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F
FormulaC20 H18 Cl F3 N4 O
Name~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain7p4u 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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PDB7p4u Towards Translation of PqsR Inverse Agonists: From In Vitro Efficacy Optimization to In Vivo Proof-of-Principle.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		I149 A168 I186 L189 L207 V211 W234 I236 Y258 I263
Binding residue
(residue number reindexed from 1)		I57 A76 I94 L97 L115 V119 W142 I144 Y166 I171
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7p4u, PDBe:7p4u, PDBj:7p4u
PDBsum7p4u
PubMed36596691
UniProtQ9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)

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