Structure of PDB 7xef Chain A Binding Site BS01

Receptor Information
>7xef Chain A (length=148) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDT
MFQAMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVD
VLRALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
Ligand information
Ligand IDD0I
InChIInChI=1S/C18H21NO/c20-15-18(17-9-5-2-6-10-17)11-12-19(14-18)13-16-7-3-1-4-8-16/h1-10,20H,11-15H2/t18-/m1/s1
InChIKeySEKWWCPJXPJZKJ-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CC[C@@](C2)(CO)c3ccccc3
CACTVS 3.385OC[C]1(CCN(Cc2ccccc2)C1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC(C2)(CO)c3ccccc3
CACTVS 3.385OC[C@]1(CCN(Cc2ccccc2)C1)c3ccccc3
FormulaC18 H21 N O
Name[(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
ChEMBL
DrugBank
ZINC
PDB chain7xef Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7xef Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles.
Resolution1.816 Å
Binding residue
(original residue number in PDB)		F53 L74 F75 M78 I80 D101 L103 W130 D132 F134 L147
Binding residue
(residue number reindexed from 1)		F52 L73 F74 M77 I79 D100 L102 W129 D131 F133 L146
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:7xef, PDBe:7xef, PDBj:7xef
PDBsum7xef
PubMed36535947
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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