Structure of PDB 6px9 Chain B Binding Site BS01

Receptor Information

>6px9 Chain B (length=207) Species: 9606 (Homo sapiens)

DKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTT
TFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGI
IYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQTRYIPDEADFL
LGMATVWYIQSLCQSLRERSPRGDDILTILTEVNYEVSNQMPQPTFTLRK
KLVFPSD

Ligand information

• Ligand ID: 63R
• InChI: InChI=1S/C24H29N3O3/c1-19(28)27(22-6-3-2-4-7-22)23-8-5-13-26(18-23)24(29)20-9-11-21(12-10-20)25-14-16-30-17-15-25/h2-4,6-7,9-12,23H,5,8,13-18H2,1H3/t23-/m1/s1
• InChIKey: ZPBAECMYHZRSTO-HSZRJFAPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=O)N(c1ccccc1)C2CCCN(C2)C(=O)c3ccc(cc3)N4CCOCC4
  OpenEye OEToolkits 2.0.7: CC(=O)N(c1ccccc1)[C@@H]2CCCN(C2)C(=O)c3ccc(cc3)N4CCOCC4
  CACTVS 3.385: CC(=O)N([C@@H]1CCCN(C1)C(=O)c2ccc(cc2)N3CCOCC3)c4ccccc4
  ACDLabs 12.01: C4N(C(=O)c1ccc(cc1)N2CCOCC2)CC(N(C(C)=O)c3ccccc3)CC4
  CACTVS 3.385: CC(=O)N([CH]1CCCN(C1)C(=O)c2ccc(cc2)N3CCOCC3)c4ccccc4
• Formula: C24 H29 N3 O3
• Name: N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
• PDB chain: 6px9 Chain B Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6px9 Integrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity.
• Resolution: 2.88 Å
• Binding residue (original residue number in PDB): R260 G262 L265 D266 Q358 C360 V406 W420
• Binding residue (residue number reindexed from 1): R38 G40 L43 D44 Q136 C138 V156 W157
• Annotation score: 1

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

External links

• PDB: RCSB:6px9, PDBe:6px9, PDBj:6px9
• PDBsum: 6px9
• PubMed: 31927936
• UniProt: Q14790|CASP8_HUMAN Caspase-8 (Gene Name=CASP8)