Structure of PDB 3kjq Chain B Binding Site BS01

Receptor Information
>3kjq 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 IDB94
InChIInChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1
InChIKeyFCUBCMCZKNHBIS-UFYCRDLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)C(CC(=O)O)NC(=O)C1C=CC(N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl
OpenEye OEToolkits 1.7.0CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@H](N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl
CACTVS 3.352CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
CACTVS 3.352CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
FormulaC26 H30 Cl N5 O9
Name(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-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
ZINCZINC000058661103
PDB chain3kjq Chain A Residue 480 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kjq 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 Y412 R413 P415
Binding residue
(residue number reindexed from 1)		S22 Y23 R24 P26
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.88,Ki=1.32uM
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:3kjq, PDBe:3kjq, PDBj:3kjq
PDBsum3kjq
PubMed20580860
UniProtQ14790|CASP8_HUMAN Caspase-8 (Gene Name=CASP8)

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