Structure of PDB 1gfw Chain B Binding Site BS01

Receptor Information

>1gfw Chain B (length=93) Species: 9606 (Homo sapiens)

HKIPVDADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMH
ILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH

Ligand information

• Ligand ID: MSI
• InChI: InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
• InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)[N@@]3CCC[C@H]3COc4ccccc4
  CACTVS 3.341: CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4
  CACTVS 3.341: CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[CH]3COc4ccccc4
  ACDLabs 10.04: O=S(=O)(c2cc1C(=O)C(=O)N(c1cc2)C)N4C(COc3ccccc3)CCC4
  OpenEye OEToolkits 1.5.0: CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)N3CCCC3COc4ccccc4
• Formula: C20 H20 N2 O5 S
• Name: 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
• ChEMBL: CHEMBL293034
• DrugBank: DB08213
• ZINC: ZINC000003870526
• PDB chain: 1gfw Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gfw Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y204 W206 R207 F256
• Binding residue (residue number reindexed from 1): Y20 W22 R23 F72
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.82,Ki=15nM
  BindingDB: Ki=15nM,IC50=114nM,EC50=7670nM

Enzymatic activity

• Enzyme Commision number: 3.4.22.56: caspase-3.

Gene Ontology

Molecular Function

• GO:0004197 cysteine-type endopeptidase activity
• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1gfw, PDBe:1gfw, PDBj:1gfw
• PDBsum: 1gfw
• PubMed: 10821855
• UniProt: P42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)