Structure of PDB 1gfw Chain A Binding Site BS01

Receptor Information
>1gfw Chain A (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETF
RNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIF
GTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIE
Ligand information
Ligand IDMSI
InChIInChI=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
InChIKeyPFAYCUAUBOGVDX-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)[N@@]3CCC[C@H]3COc4ccccc4
CACTVS 3.341CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[C@H]3COc4ccccc4
CACTVS 3.341CN1C(=O)C(=O)c2cc(ccc12)[S](=O)(=O)N3CCC[CH]3COc4ccccc4
ACDLabs 10.04O=S(=O)(c2cc1C(=O)C(=O)N(c1cc2)C)N4C(COc3ccccc3)CCC4
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)N3CCCC3COc4ccccc4
FormulaC20 H20 N2 O5 S
Name1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
ChEMBLCHEMBL293034
DrugBankDB08213
ZINCZINC000003870526
PDB chain1gfw Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gfw Potent and selective nonpeptide inhibitors of caspases 3 and 7 inhibit apoptosis and maintain cell functionality.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M61 H121 G122 C163
Binding residue
(residue number reindexed from 1)		M33 H93 G94 C135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,Ki=15nM
BindingDB: Ki=15nM,IC50=114nM,EC50=7670nM
Enzymatic activity
Catalytic site (original residue number in PDB) T62 S63 H121 G122 C163 R164
Catalytic site (residue number reindexed from 1) T34 S35 H93 G94 C135 R136
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1gfw, PDBe:1gfw, PDBj:1gfw
PDBsum1gfw
PubMed10821855
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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