Structure of PDB 1re1 Chain B Binding Site BS01

Receptor Information
>1re1 Chain B (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHI
LTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFY
Ligand information
Ligand IDNA3
InChIInChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyFBMPVEGAIMRCBG-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cncc1Br)C(=O)NC(CC(=O)O)C=O
OpenEye OEToolkits 1.5.0c1c(cncc1Br)C(=O)N[C@@H](CC(=O)O)C=O
CACTVS 3.341OC(=O)C[CH](NC(=O)c1cncc(Br)c1)C=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O
ACDLabs 10.04O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O
FormulaC10 H9 Br N2 O4
Name(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
ChEMBLCHEMBL67955
DrugBank
ZINCZINC000000009008
PDB chain1re1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1re1 Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y338 S339 W340 R341
Binding residue
(residue number reindexed from 1)		Y19 S20 W21 R22
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.21,IC50=6117nM
BindingDB: IC50=6000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1re1, PDBe:1re1, PDBj:1re1
PDBsum1re1
PubMed15115390
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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