Structure of PDB 7ya5 Chain A Binding Site BS02

Receptor Information

>7ya5 Chain A (length=139) Species: 9606 (Homo sapiens)

GYDNREIVMKYIHYKLSQRGYEWDESEVVHLTLRQAVDDFSRRYRRDFAE
MSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNR
EMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG

Ligand information

• Ligand ID: JFF
• InChI: InChI=1S/C19H26ClN5O6S/c20-7-15(26)23-5-6-24-17(27)12-3-1-11(2-4-12)16(13(8-21)9-22)32-10-14(18(28)29)25-19(30)31/h1-4,14,25H,5-10,21-22H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
• InChIKey: SHRIZMDECXYRNC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C(=C(CN)CN)SCC(C(=O)O)NC(=O)O)C(=O)NCCNC(=O)CCl
  CACTVS 3.385: NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C(=C(CN)CN)SC[C@H](C(=O)O)NC(=O)O)C(=O)NCCNC(=O)CCl
• Formula: C19 H26 Cl N5 O6 S
• Name: (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
• PDB chain: 7ya5 Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ya5 Cyclic peptides discriminate BCL-2 and its clinical mutants from BCL-xL by engaging a single-residue discrepancy
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): V142 N143 W144 W188
• Binding residue (residue number reindexed from 1): V78 N79 W80 W124
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process
• GO:0043066 negative regulation of apoptotic process

External links

• PDB: RCSB:7ya5, PDBe:7ya5, PDBj:7ya5
• PDBsum: 7ya5
• PubMed: 38368459
• UniProt: P10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)