Structure of PDB 4j5h Chain A Binding Site BS03

Receptor Information
>4j5h Chain A (length=250) Species: 1428 (Bacillus thuringiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVD
TGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYI
ISSHLHWDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKI
IEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFE
DEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI
Ligand information
Ligand ID1K4
InChIInChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeySRVJGOTYLHNRPN-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCC(=O)NC(CCO)C(=O)O
CACTVS 3.370CCCCCCCCCC(=O)N[C@@H](CCO)C(O)=O
ACDLabs 12.01O=C(NC(C(=O)O)CCO)CCCCCCCCC
CACTVS 3.370CCCCCCCCCC(=O)N[CH](CCO)C(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O
FormulaC14 H27 N O4
NameN-decanoyl-L-homoserine
ChEMBL
DrugBank
ZINC
PDB chain4j5h Chain A Residue 303 [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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PDB4j5h A phenylalanine clamp controls substrate specificity in the quorum-quenching metallo-gamma-lactonase from Bacillus thuringiensis.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		T67 F68 H106 W107 D108 H109 H169 D191 Y194
Binding residue
(residue number reindexed from 1)		T67 F68 H106 W107 D108 H109 H169 D191 Y194
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.81: quorum-quenching N-acyl-homoserine lactonase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0102007 acyl-L-homoserine-lactone lactonohydrolase activity
Biological Process
GO:1901335 lactone catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4j5h, PDBe:4j5h, PDBj:4j5h
PDBsum4j5h
PubMed23387521
UniProtA3FJ64|AHLL_BACTU N-acyl homoserine lactonase (Gene Name=aiiA)

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