Structure of PDB 6q7v Chain B Binding Site BS01

Receptor Information
>6q7v Chain B (length=202) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEI
DIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYR
QISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVE
ERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLR
EL
Ligand information
Ligand IDHLK
InChIInChI=1S/C13H11F4N3/c14-9-3-1-8(2-4-9)7-19-10-5-11(13(15,16)17)20-12(18)6-10/h1-6H,7H2,(H3,18,19,20)
InChIKeyNVURBNAAKDVJHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F
CACTVS 3.385Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F
FormulaC13 H11 F4 N3
Name~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain6q7v Chain B Residue 400 [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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PDB6q7v Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		F221 I236 I263
Binding residue
(residue number reindexed from 1)		F128 I143 I170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.59,IC50=2.6uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6q7v, PDBe:6q7v, PDBj:6q7v
PDBsum6q7v
PubMed31709767
UniProtQ9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)

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