Structure of PDB 3kjq Chain A Binding Site BS01

Receptor Information
>3kjq Chain A (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTT
TFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGI
IYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVE
TD
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)		R258 R260 H317 C360
Binding residue
(residue number reindexed from 1)		R36 R38 H95 C138
Annotation score1
Binding affinityMOAD: Ki=1.32uM
PDBbind-CN: -logKd/Ki=5.88,Ki=1.32uM
Enzymatic activity
Catalytic site (original residue number in PDB) R258 D259 H317 G318 C360 Q361
Catalytic site (residue number reindexed from 1) R36 D37 H95 G96 C138 Q139
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
View graph for
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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