Structure of PDB 4xdv Chain A Binding Site BS01

Receptor Information
>4xdv Chain A (length=143) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMYQ
NMPLPPAYGRDAVEQTLAGFFTVVSVDAVETFHIGSSNGLVYTERVDVLR
ALPTGKSYNFSILGVFQLTEGKITGWRDYFDLREFEEAVDLPL
Ligand information
Ligand ID40O
InChIInChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
InChIKeyPFURGBBHAOXLIO-PHDIDXHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC[C@H]([C@@H](C1)O)O
ACDLabs 12.01OC1CCCCC1O
CACTVS 3.385O[CH]1CCCC[CH]1O
CACTVS 3.385O[C@@H]1CCCC[C@H]1O
OpenEye OEToolkits 1.9.2C1CCC(C(C1)O)O
FormulaC6 H12 O2
Name(1R,2R)-cyclohexane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000000157937
PDB chain4xdv 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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PDB4xdv Reshaping an Enzyme Binding Pocket for Enhanced and Inverted Stereoselectivity: Use of Smallest Amino Acid Alphabets in Directed Evolution
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y53 N55 D101
Binding residue
(residue number reindexed from 1)		Y49 N51 D97
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:4xdv, PDBe:4xdv, PDBj:4xdv
PDBsum4xdv
PubMed25891639
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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