Structure of PDB 2vdg Chain A Binding Site BS03

Receptor Information

>2vdg Chain A (length=308) Species: 4513 (Hordeum vulgare)

QDHFVLKSGHAMPAVGLGTWRAGSDTAHSVRTAITEAGYRHVDTAAEYGV
EKEVGKGLKAAMEAGIDRKDLFVTSKIWCTNLAPERVRPALENTLKDLQL
DYIDLYHIHWPFRLKDGAHMPPEAGEVLEFDMEGVWKEMENLVKDGLVKD
IGVCNYTVTKLNRLLRSAKIPPAVCQMEMHPGWKNDKIFEACKKHGIHIT
AYSPLGSSEKNLAHDPVVEKVANKLNKTPGQVLIKWALQRGTSVIPKSSK
DERIKENIQVFGWEIPEEDFKVLCSIKDEKRVLTGEELFVNKTHGPYRSA
RDVWDHEN

Ligand information

• Ligand ID: 1BO
• InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
• InChIKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCO
  ACDLabs 10.04: OCCCC
• Formula: C4 H10 O
• Name: 1-BUTANOL;
  BUTAN-1-OL
• ChEMBL: CHEMBL14245
• DrugBank: DB02145
• ZINC: ZINC000001530354
• PDB chain: 2vdg Chain A Residue 1326

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vdg Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): E135 A136 N303 H306
• Binding residue (residue number reindexed from 1): E123 A124 N291 H294
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D55 Y60 K88 H121
• Catalytic site (residue number reindexed from 1): D43 Y48 K76 H109
• Enzyme Commision number: 1.1.1.21: aldose reductase.

Gene Ontology

Molecular Function

• GO:0004032 aldose reductase (NADPH) activity
• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:2vdg, PDBe:2vdg, PDBj:2vdg
• PDBsum: 2vdg
• PubMed: 18300247
• UniProt: P23901|ALDR_HORVU Aldose reductase