Structure of PDB 2bgs Chain A Binding Site BS02

Receptor Information

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

QDHFVLKSGHAMPAVGLGTWRAGSDTAHSVRTAITEAGYRHVDTAAEYGV
EKEVGKGLKAAMEAGIDRKDLFVTSKIWCTNLAPERVRPALENTLKDLQL
DYIDLYHIHWPFRLKDGAHMPPEAGEVLEFDMEGVWKEMENLVKDGLVKD
IGVCNYTVTKLNRLLRSAKIPPAVCQMEMHPGWKNDKIFEACKKHGIHIT
AYSPLGSSEKNLAHDPVVEKVANKLNKTPGQVLIKWALQRGTSVIPKSSK
DERIKENIQVFGWEIPEEDFKVLCSIKDEKRVLTGEELFVNKTHGPYRSA
RDVWDHEN

Ligand information

• Ligand ID: BCT
• InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
• InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: C(=O)(O)[O-]
  CACTVS 3.341: OC([O-])=O
  ACDLabs 10.04: [O-]C(=O)O
• Formula: C H O3
• Name: BICARBONATE ION
• PDB chain: 2bgs Chain A Residue 1322

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bgs Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): W32 Y60 H121
• Binding residue (residue number reindexed from 1): W20 Y48 H109
• 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:2bgs, PDBe:2bgs, PDBj:2bgs
• PDBsum: 2bgs
• PubMed: 18300247
• UniProt: P23901|ALDR_HORVU Aldose reductase