Structure of PDB 3kjf Chain A Binding Site BS01

Receptor Information
>3kjf Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKY
EVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGP
VDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIE
Ligand information
Ligand IDB92
InChIInChI=1S/C29H35N5O9/c1-17(35)21(15-26(39)40)31-27(41)23-14-19-9-5-6-10-22(19)33-28(42)32(29(43)34(23)33)16-20(11-12-25(37)38)30-24(36)13-18-7-3-2-4-8-18/h2-4,7-8,14,20-23H,5-6,9-13,15-16H2,1H3,(H,30,36)(H,31,41)(H,37,38)(H,39,40)/t20-,21-,22-,23-/m0/s1
InChIKeyBGEXQSKGWCDSIQ-MLCQCVOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O
OpenEye OEToolkits 1.7.0CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C3=O)C[C@H](CCC(=O)O)NC(=O)Cc4ccccc4
CACTVS 3.352CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O
OpenEye OEToolkits 1.7.0CC(=O)C(CC(=O)O)NC(=O)C1C=C2CCCCC2N3N1C(=O)N(C3=O)CC(CCC(=O)O)NC(=O)Cc4ccccc4
FormulaC29 H35 N5 O9
Name(3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
ChEMBL
DrugBank
ZINCZINC000058632249
PDB chain3kjf Chain B Residue 285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kjf Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R64 H121 C163
Binding residue
(residue number reindexed from 1)		R31 H88 C130
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.87,Ki=13.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) T62 S63 H121 G122 C163 R164
Catalytic site (residue number reindexed from 1) T29 S30 H88 G89 C130 R131
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3kjf, PDBe:3kjf, PDBj:3kjf
PDBsum3kjf
PubMed20580860
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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