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Structure of PDB 1ah0 Chain A Binding Site BS02

Receptor Information

>1ah0 Chain A (length=315) Species: 9823 (Sus scrofa)

ASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQN
ENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLK
LDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDE
GLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCK
SKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIR
FPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCAL
MSCASHKDYPFHEEY

Ligand information

• Ligand ID: SBI
• InChI: InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
• InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N
• SMILES:
  CACTVS 3.341: Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
  CACTVS 3.341: Fc1ccc2OCC[C]3(NC(=O)NC3=O)c2c1
  OpenEye OEToolkits 1.5.0: c1cc2c(cc1F)C3(CCO2)C(=O)NC(=O)N3
  OpenEye OEToolkits 1.5.0: c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3
  ACDLabs 10.04: Fc3ccc2OCCC1(C(=O)NC(=O)N1)c2c3
• Formula: C11 H9 F N2 O3
• Name: SORBINIL
• ChEMBL: CHEMBL266497
• DrugBank: DB02712
• ZINC: ZINC000000002070
• PDB chain: 1ah0 Chain A Residue 320

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ah0 A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): W20 Y48 H110 W111 F122
• Binding residue (residue number reindexed from 1): W20 Y48 H110 W111 F122
• Annotation score: 1
• Binding affinity: BindingDB: IC50=1100nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D43 Y48 K77 H110
• Catalytic site (residue number reindexed from 1): D43 Y48 K77 H110
• Enzyme Commision number: 1.1.1.21: aldose reductase.
  1.1.1.300: NADP-retinol dehydrogenase.
  1.1.1.372: D/L-glyceraldehyde reductase.
  1.1.1.54: allyl-alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0001758 retinal dehydrogenase activity
• GO:0004032 aldose reductase (NADPH) activity
• GO:0016491 oxidoreductase activity
• GO:0036130 prostaglandin H2 endoperoxidase reductase activity
• GO:0047655 allyl-alcohol dehydrogenase activity
• GO:0047956 glycerol dehydrogenase (NADP+) activity
• GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity

Biological Process

• GO:0001523 retinoid metabolic process
• GO:0006629 lipid metabolic process
• GO:0006693 prostaglandin metabolic process
• GO:0042572 retinol metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:1ah0, PDBe:1ah0, PDBj:1ah0
• PDBsum: 1ah0
• PubMed: 9195881
• UniProt: P80276|ALDR_PIG Aldo-keto reductase family 1 member B1 (Gene Name=AKR1B1)

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