Structure of PDB 5yng Chain B Binding Site BS01

Receptor Information
>5yng Chain B (length=146) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMY
QNMPLPPAYGRDAVEQTLAGLFTVMSYDAVETFHIGSSNGLVYTERVDVL
RALPTGKSYNVSVLGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
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 chain5yng 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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PDB5yng Structural and Computational Insight into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations.
Resolution2.497 Å
Binding residue
(original residue number in PDB)		N55 M78 L103 F134
Binding residue
(residue number reindexed from 1)		N52 M75 L100 F131
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:5yng, PDBe:5yng, PDBj:5yng
PDBsum5yng
PubMed29232125
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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