Structure of PDB 1ped Chain C Binding Site BS01

Receptor Information

>1ped Chain C (length=351) Species: 1520 (Clostridium beijerinckii)

MKGFAMLGINKLGWIEKERPVAGSYDAIVRPLAVSPCTSDIHTVFEGALG
DRKNMILGHEAVGEVVEVGSEVKDFKPGDRVIVPCTTPDWRSLEVQAGFQ
QHSNGMLAGWKFSNFKDGVFGEYFHVNDADMNLAILPKDMPLENAVMITD
MMTTGFHGAELADIQMGSSVVVIGIGAVGLMGIAGAKLRGAGRIIGVGSR
PICVEAAKFYGATDILNYKNGHIVDQVMKLTNGKGVDRVIMAGGGSETLS
QAVSMVKPGGIISNINYHGSGDALLIPRVEWGCGMAHKTIKGGLCPGGRL
RAEMLRDMVVYNRVDLSKLVTHVYHGFDHIEEALLLMKDKPKDLIKAVVI
L

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 1ped Chain C Residue 352

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ped Crystalline alcohol dehydrogenases from the mesophilic bacterium Clostridium beijerinckii and the thermophilic bacterium Thermoanaerobium brockii: preparation, characterization and molecular symmetry.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): C37 H59 E60 D150
• Binding residue (residue number reindexed from 1): C37 H59 E60 D150
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C37 T38 S39 H42 H59 E60 D89 S92 V95 S103 D150 T154 K346
• Catalytic site (residue number reindexed from 1): C37 T38 S39 H42 H59 E60 D89 S92 V95 S103 D150 T154 K346
• Enzyme Commision number: 1.1.1.80: isopropanol dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050009 isopropanol dehydrogenase (NADP+) activity

External links

• PDB: RCSB:1ped, PDBe:1ped, PDBj:1ped
• PDBsum: 1ped
• PubMed: 15299659
• UniProt: P25984|ADH_CLOBE NADP-dependent isopropanol dehydrogenase (Gene Name=adh)