Structure of PDB 3kjn Chain B Binding Site BS01

Receptor Information
>3kjn Chain B (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDI
LTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD
Ligand information
Ligand IDB93
InChIInChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1
InChIKeyCSBIJWXSABAIKK-UPVQGACJSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O
OpenEye OEToolkits 1.7.0CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(c3)nc[nH]4)CC5CCCCC5
OpenEye OEToolkits 1.7.0CC(=O)C(CC(=O)O)NC(=O)C1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(c3)nc[nH]4)CC5CCCCC5
CACTVS 3.352CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O
FormulaC29 H35 N7 O7
Name(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
ChEMBL
DrugBank
ZINCZINC000058632252
PDB chain3kjn Chain A Residue 950 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kjn Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S411 R413 N414 P415 W420
Binding residue
(residue number reindexed from 1)		S22 R24 N25 P26 W31
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,Ki=6.44uM
Enzymatic activity
Enzyme Commision number 3.4.22.61: caspase-8.
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:3kjn, PDBe:3kjn, PDBj:3kjn
PDBsum3kjn
PubMed20580860
UniProtQ14790|CASP8_HUMAN Caspase-8 (Gene Name=CASP8)

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