› 4aq3

X-ray diffraction
2.4Å resolution

HUMAN BCL-2 WITH PHENYLACYLSULFONAMIDE INHIBITOR

Released:
DOI: 10.2210/pdb4aq3/pdb
PDB entry 4aq3 coloured by chain, front view.
PDB entry 4aq3 coloured by chain, side view.
PDB entry 4aq3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a phenylacylsulfonamide series of dual Bcl-2/Bcl-xL antagonists.
Perez HL, Banfi P, Bertrand J, Cai ZW, Grebinski JW, Kim K, Lippy J, Modugno M, Naglich J, Schmidt RJ, Tebben A, Vianello P, Wei DD, Zhang L, Galvani A, Lombardo LJ, Borzilleri RM
Bioorg Med Chem Lett 22 3946-50 (2012)
PMID: 22608961

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145301 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Apoptosis regulator Bcl-2; Bcl-2-like protein 1 Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 169 amino acids
Theoretical weight: 19.51 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P10415 (Residues: 1-33, 66-95, 99-207; Coverage: 61%)
  • Canonical: Q07817 (Residues: 29-44, 89-91; Coverage: 8%)
Gene names: BCL2, BCL2L, BCL2L1, BCLX
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand 398 6 x 398
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P32
Unit cell:
a: 115.214Å b: 115.214Å c: 102.318Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.203 0.201 0.245
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Small molecules, big targets: drug discovery faces the protein-protein interaction challenge.
Scott et al. (2016)
9 other articles

16 mentions without citation

Prime, Shock, and Kill: Priming CD4 T Cells from HIV Patients with a BCL-2 Antagonist before HIV Reactivation Reduces HIV Reservoir Size.
Cummins et al. (2016)
15 more