Structure of PDB 3g0i Chain A Binding Site BS01

Receptor Information

>3g0i Chain A (length=385) Species: 5061 (Aspergillus niger)

KAFAKFPSSASISPNPFTVSIPDEQLDDLKTLVRLSKIAPPTYESLQADG
RFGITSEWLTTMREKWLSEFDWRPFEARLNSFPQFTTEIEGLTIHFAALF
SEREDAVPIALLHGWPGSFVEFYPILQLFREEYTPETLPFHLVVPSLPGY
TFSSGPPLDKDFGLMDNARVVDQLMKDLGFGSGYIIQGGDIGSFVGRLLG
VGFDACKAVHLNLCAMRAPPEGPSIESLSAAEKEGIARMEKFMTDGLAYA
MEHSTRPSTIGHVLSSSPIALLAWIGEKYLQWVDKPLPSETILEMVSLYW
LTESFPRAIHTYRETTPMLQKELYIHKPFGFSFFPKDLCPVPRSWIATTG
NLVFFRDHAEGGHFAALERPRELKTDLTAFVEQVW

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: 3g0i Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3g0i Directed evolution of an enantioselective epoxide hydrolase: uncovering the source of enantioselectivity at each evolutionary stage
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D192 L215 F244 Y251 Y314 T317
• Binding residue (residue number reindexed from 1): D190 L213 F242 Y249 Y312 T315
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.60,Ki=250uM

Enzymatic activity

• 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
• GO:0016803 ether hydrolase activity

Biological Process

• GO:0097176 epoxide metabolic process

External links

• PDB: RCSB:3g0i, PDBe:3g0i, PDBj:3g0i
• PDBsum: 3g0i
• PubMed: 19469578
• UniProt: Q9UR30