Structure of PDB 5yao Chain A Binding Site BS01

Receptor Information
>5yao Chain A (length=146) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEQPRWASKDSAAGAASTPDEKIVLEFVDALTSNDAAKLIEYFAEDTMY
QNMPLPPAYGRDAVEQTLAGLFTVVSVDAVETFHIGSSNGLVYTERVDVL
RALPTGKSYNFSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
Ligand information
Ligand ID3ZS
InChIInChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+
InChIKeyGJEZBVHHZQAEDB-SYDPRGILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1C[C@@H]2[C@H](C1)O2
ACDLabs 12.01O1C2CCCC12
OpenEye OEToolkits 1.9.2C1CC2C(C1)O2
CACTVS 3.385C1C[CH]2O[CH]2C1
CACTVS 3.385C1C[C@@H]2O[C@@H]2C1
FormulaC5 H8 O
Name(1R,5S)-6-oxabicyclo[3.1.0]hexane
ChEMBL
DrugBank
ZINCZINC000001639894
PDB chain5yao Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yao Structural and Computational Insight into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations
Resolution2.611 Å
Binding residue
(original residue number in PDB)		Y53 N55 F139
Binding residue
(residue number reindexed from 1)		Y50 N52 F136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y53 N55 R99 D101 D132
Catalytic site (residue number reindexed from 1) Y50 N52 R96 D98 D129
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:5yao, PDBe:5yao, PDBj:5yao
PDBsum5yao
PubMed29232125
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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