Structure of PDB 8rpo Chain A Binding Site BS01

Receptor Information

>8rpo Chain A (length=147) Species: 9606 (Homo sapiens)

EFGYIYRLAQDYLQCVLQIPQPGSGPSKTSRVLQNVAFSVQKEVEKNLKS
CLDNVNVVSVDTARTLFNQVMEKEFEDGIINWGRIVTIFAFEGILIKKLL
RQQIAPDVDTYKEISYFVAEFIMNNTGEWIRQNGGWENGFVKKFEPK

Ligand information

• Ligand ID: A1H2C
• InChI: InChI=1S/C23H22F3N2O2P/c1-31(2,30)20-6-4-3-5-16(20)13-17(14-27)21(29)28-15-22(11-12-22)18-7-9-19(10-8-18)23(24,25)26/h3-10,13H,11-12,15H2,1-2H3,(H,28,29)
• InChIKey: OMAUAIOHGJMUIU-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
  OpenEye OEToolkits 2.0.7: CP(=O)(C)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
  CACTVS 3.385: C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
  OpenEye OEToolkits 2.0.7: CP(=O)(C)c1ccccc1/C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F
• Formula: C23 H22 F3 N2 O2 P
• Name: (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide
• PDB chain: 8rpo Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8rpo Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
• Resolution: 1.791 Å
• Binding residue (original residue number in PDB): S54 C55 N58 Q73 V74 F95
• Binding residue (residue number reindexed from 1): S50 C51 N54 Q69 V70 F91
• Annotation score: 1

External links

• PDB: RCSB:8rpo, PDBe:8rpo, PDBj:8rpo
• PDBsum: 8rpo
• PubMed: 38894895
• UniProt: Q16548|B2LA1_HUMAN Bcl-2-related protein A1 (Gene Name=BCL2A1)