Structure of PDB 3kjn Chain A Binding Site BS01

Receptor Information
>3kjn 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 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
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		R260 H317 C360
Binding residue
(residue number reindexed from 1)		R38 H95 C138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,Ki=6.44uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kjn, PDBe:3kjn, PDBj:3kjn
PDBsum3kjn
PubMed20580860
UniProtQ14790|CASP8_HUMAN Caspase-8 (Gene Name=CASP8)

[Back to BioLiP]