› 9fl0

X-ray diffraction
1.94Å resolution

Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors

Released:
DOI: 10.2210/pdb9fl0/pdb
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PDB entry 9fl0 coloured by chain, front view.
PDB entry 9fl0 coloured by chain, side view.
PDB entry 9fl0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
Lucas SCC, Blackwell JH, Börjesson U, Hargreaves D, Milbradt AG, Bostock MJ, Ahmed S, Beaumont K, Cheung T, Demanze S, Gohlke A, Guerot C, Haider A, Kantae V, Kauffman GW, Kinzel O, Kupcova L, Lainchbury MD, Lamb ML, Leon L, Palisse A, Sacchetto C, Storer RI, Su N, Thomson C, Vales J, Chen Y, Hu X
J Med Chem 67 16455-16479 (2024)
PMID: 39291659

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172490 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bcl-2-related protein A1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 152 amino acids
Theoretical weight: 17.44 KDa
Source organism: Homo sapiens
Expression system: Escherichia
UniProt:
  • Canonical: Q16548 (Residues: 1-151; Coverage: 86%)
Gene names: BCL2A1, BCL2L5, BFL1, GRS, HBPA1
Sequence domains: Apoptosis regulator proteins, Bcl-2 family

Ligands and Environments

1 bound ligand:
Ligand A1IDG 2 x A1IDG
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P21
Unit cell:
a: 43.447Å b: 42.895Å c: 80.719Å
α: 90° β: 101.29° γ: 90°
R-values:
R R work R free
0.217 0.215 0.281
Expression system: Escherichia

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