Structure of PDB 1nww Chain A Binding Site BS01

Receptor Information
>1nww Chain A (length=145) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMYQ
NMPLPPAYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVLR
ALPTGKSYNLSILGVFQLTEGKITGWRDYFDLREFEEAVDLPLRG
Ligand information
Ligand IDHPN
InChIInChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)
InChIKeyAEDIXYWIVPYNBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCC(=O)N
ACDLabs 10.04O=C(N)CCCCCC
CACTVS 3.341CCCCCCC(N)=O
FormulaC7 H15 N O
NameHEPTANAMIDE
ChEMBLCHEMBL238502
DrugBankDB02641
ZINCZINC000001672870
PDB chain1nww Chain A Residue 900 [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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PDB1nww Structure of Rhodococcus erythropolis limonene-1,2-epoxide hydrolase reveals a novel active site
Resolution1.2 Å
Binding residue
(original residue number in PDB)		M78 D101
Binding residue
(residue number reindexed from 1)		M74 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:1nww, PDBe:1nww, PDBj:1nww
PDBsum1nww
PubMed12773375
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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