Structure of PDB 7xee Chain B Binding Site BS01

Receptor Information
>7xee Chain B (length=144) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMF
QAMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVL
RALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPL
Ligand information
Ligand IDCXI
InChIInChI=1S/C11H15NO/c12-7-6-11(8-13-9-11)10-4-2-1-3-5-10/h1-5H,6-9,12H2
InChIKeyWOFYQYBPLNLJAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2(COC2)CCN
CACTVS 3.385NCCC1(COC1)c2ccccc2
FormulaC11 H15 N O
Name2-(3-phenyloxetan-3-yl)ethanamine
ChEMBL
DrugBank
ZINC
PDB chain7xee Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xee Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles.
Resolution1.877 Å
Binding residue
(original residue number in PDB)		L74 F75 M78 I80 D101 D132 F134
Binding residue
(residue number reindexed from 1)		L71 F72 M75 I77 D98 D129 F131
Annotation score1
Enzymatic activity
Enzyme Commision number 3.3.2.8: limonene-1,2-epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0018744 limonene-1,2-epoxide hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:7xee, PDBe:7xee, PDBj:7xee
PDBsum7xee
PubMed36535947
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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