Structure of PDB 8eg5 Chain D Binding Site BS01

Receptor Information

>8eg5 Chain D (length=97) Species: 9606 (Homo sapiens)

SVYTLPAGADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEF
TELLTLVNRKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPKS

Ligand information

• Ligand ID: UCI
• InChI: InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1
• InChIKey: BGPUEQUEKKTRNM-IAGOWNOFSA-N
• SMILES:
  CACTVS 3.385: CC[S](=O)(=O)N1C[CH](C[CH](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
  CACTVS 3.385: CC[S](=O)(=O)N1C[C@@H](C[C@H](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
  OpenEye OEToolkits 2.0.7: CCS(=O)(=O)N1C[C@@H](C[C@H](C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
  OpenEye OEToolkits 2.0.7: CCS(=O)(=O)N1CC(CC(C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
  ACDLabs 12.01: O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
• Formula: C21 H23 F3 N2 O4 S
• Name: (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)
• PDB chain: 8eg5 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8eg5 Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
• Resolution: 2.14 Å
• Binding residue (original residue number in PDB): Y217 S218 R220 S226 C264
• Binding residue (residue number reindexed from 1): Y22 S23 R25 S31 C69
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.22.59: caspase-6.

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:8eg5, PDBe:8eg5, PDBj:8eg5
• PDBsum: 8eg5
• PubMed: 37104712
• UniProt: P55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)