Structure of PDB 1nu3 Chain A Binding Site BS01

Receptor Information
>1nu3 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 IDVPR
InChIInChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyOMOMUFTZPTXCHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)C(CCC)CCC
OpenEye OEToolkits 1.5.0CCCC(CCC)C(=O)N
CACTVS 3.341CCCC(CCC)C(N)=O
FormulaC8 H17 N O
Name2-PROPYLPENTANAMIDE;
VALPROMIDE
ChEMBLCHEMBL93836
DrugBankDB04165
ZINCZINC000000002238
PDB chain1nu3 Chain A Residue 4001 [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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PDB1nu3 Structure of Rhodococcus erythropolis limonene-1,2-epoxide hydrolase reveals a novel active site
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I80 D101 L103 F134 F139
Binding residue
(residue number reindexed from 1)		I76 D97 L99 F130 F135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,Ki=100uM
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:1nu3, PDBe:1nu3, PDBj:1nu3
PDBsum1nu3
PubMed12773375
UniProtQ9ZAG3|LIMA_RHOER Limonene-1,2-epoxide hydrolase (Gene Name=limA)

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