Structure of PDB 4r9l Chain A Binding Site BS01

Receptor Information
>4r9l Chain A (length=147) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCEQPRWASKDPAAGKASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMY
QNMPLPPAYGRDAVEQTLAGLFKVMSIDAVCVFHICSCKGLVFTERVDVL
RALPTGKSYNLSILGVFQLTDGKITGWRDYFDLREFEEAVDLPLRGK
Ligand information
Ligand IDHYH
InChIInChI=1S/C6H13NO2/c1-2-3-4-5(8)6(7)9/h5,8H,2-4H2,1H3,(H2,7,9)/t5-/m1/s1
InChIKeyPWIXYTPZGNDAMG-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(C(=O)N)O
CACTVS 3.385CCCC[CH](O)C(N)=O
ACDLabs 12.01O=C(N)C(O)CCCC
CACTVS 3.385CCCC[C@@H](O)C(N)=O
OpenEye OEToolkits 1.7.6CCCC[C@H](C(=O)N)O
FormulaC6 H13 N O2
Name(2R)-2-hydroxyhexanamide
ChEMBL
DrugBank
ZINC
PDB chain4r9l 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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PDB4r9l X-ray crystallographic validation of structure predictions used in computational design for protein stabilization.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M78 D101
Binding residue
(residue number reindexed from 1)		M75 D98
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:4r9l, PDBe:4r9l, PDBj:4r9l
PDBsum4r9l
PubMed25739581
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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