Structure of PDB 4xby Chain B Binding Site BS01

Receptor Information
>4xby Chain B (length=145) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMYQ
NMPLPPAYGRDAVEQTLAGFFTVVSVDAVETFHIGSSNGLVYTERVDVLR
ALPTGKSYNFSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
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 chain4xby 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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PDB4xby Reshaping an Enzyme Binding Pocket for Enhanced and Inverted Stereoselectivity: Use of Smallest Amino Acid Alphabets in Directed Evolution
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F75 V80
Binding residue
(residue number reindexed from 1)		F71 V76
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y53 N55 R99 D101 D132
Catalytic site (residue number reindexed from 1) Y49 N51 R95 D97 D128
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:4xby, PDBe:4xby, PDBj:4xby
PDBsum4xby
PubMed25891639
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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