Structure of PDB 2cjp Chain B Binding Site BS01

Receptor Information

>2cjp Chain B (length=319) Species: 4113 (Solanum tuberosum)

KIEHKMVAVNGLNMHLAELGEGPTILFIHGFPELWYSWRHQMVYLAERGY
RAVAPDLRGYGDTTGAPLNDPSKFSILHLVGDVVALLEAIAPNEEKVFVV
AHDWGALIAWHLCLFRPDKVKALVNLSVHFSKRNPKMNVVEGLKAIYGED
HYISRFQVPGEIEAEFAPIGAKSVLKKILTYRDPAPFYFPKGKGLEAIPD
APVALSSWLSEEELDYYANKFEQTGFTGAVNYYRALPINWELTAPWTGAQ
VKVPTKFIVGEFDLVYHIPGAKEYIHNGGFKKDVPLLEEVVVLEGAAHFV
SQERPHEISKHIYDFIQKF

Ligand information

• Ligand ID: VPR
• InChI: InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
• InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(N)C(CCC)CCC
  OpenEye OEToolkits 1.5.0: CCCC(CCC)C(=O)N
  CACTVS 3.341: CCCC(CCC)C(N)=O
• Formula: C8 H17 N O
• Name: 2-PROPYLPENTANAMIDE;
  VALPROMIDE
• ChEMBL: CHEMBL93836
• DrugBank: DB04165
• ZINC: ZINC000000002238
• PDB chain: 2cjp Chain B Residue 1322

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2cjp X-Ray Structure of Potato Epoxide Hydrolase Sheds Light on Substrate Specificity in Plant Enzymes.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): F33 D105 Y154 I180 F189 L266 H300 F301
• Binding residue (residue number reindexed from 1): F31 D103 Y152 I178 F187 L264 H298 F299
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.8mM

Enzymatic activity

• Catalytic site (original residue number in PDB): F33 D105 W106 S129 Y154 Y235 D265 H300
• Catalytic site (residue number reindexed from 1): F31 D103 W104 S127 Y152 Y233 D263 H298
• Enzyme Commision number: 3.3.2.3: Transferred entry: 3.3.2.9 and 3.3.2.10.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004301 epoxide hydrolase activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:2cjp, PDBe:2cjp, PDBj:2cjp
• PDBsum: 2cjp
• PubMed: 16751602
• UniProt: Q41415