Structure of PDB 7kgw Chain A Binding Site BS03

Receptor Information
>7kgw Chain A (length=299) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELV
WADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQ
AWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPR
HRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDM
EAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRL
LWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQA
Ligand information
Ligand IDWDY
InChIInChI=1S/C17H13N5O/c23-17(14-6-2-4-12-10-19-22-16(12)14)20-13-5-1-3-11(9-13)15-7-8-18-21-15/h1-10H,(H,18,21)(H,19,22)(H,20,23)
InChIKeyHELOGTPQLUDSEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c34
ACDLabs 12.01n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)n4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cccc3c2[nH]nc3)c4cc[nH]n4
FormulaC17 H13 N5 O
NameN-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide
ChEMBL
DrugBank
ZINCZINC000024891174
PDB chain7kgw Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kgw Inhibitor Mimetic Mutations in the Pseudomonas aeruginosa PqsE Enzyme Reveal a Protein-Protein Interaction with the Quorum-Sensing Receptor RhlR That Is Vital for Virulence Factor Production.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		H71 Y72 E182 F195 H221 L277 H282 S285 R288
Binding residue
(residue number reindexed from 1)		H73 Y74 E184 F197 H223 L279 H284 S287 R290
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.2.32: 2-aminobenzoylacetyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7kgw, PDBe:7kgw, PDBj:7kgw
PDBsum7kgw
PubMed33793200
UniProtP20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE)

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