› 4ehr

X-ray diffraction
2.09Å resolution

Crystal structure of Bcl-Xl complex with 4-(5-butyl-3-(hydroxymethyl)-1-phenyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2(1h)-isoquinolinylcarbonyl)-n-((2-(trimethylsilyl)ethyl)sulfonyl)benzamide

Released:
DOI: 10.2210/pdb4ehr/pdb
PDB entry 4ehr coloured by chain, front view.
PDB entry 4ehr coloured by chain, side view.
PDB entry 4ehr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Schroeder GM, Wei D, Banfi P, Cai ZW, Lippy J, Menichincheri M, Modugno M, Naglich J, Penhallow B, Perez HL, Sack J, Schmidt RJ, Tebben A, Yan C, Zhang L, Galvani A, Lombardo LJ, Borzilleri RM
Bioorg Med Chem Lett 22 3951-6 (2012)
PMID: 22608393

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-170518 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bcl-2-like protein 1 Chain: A
Molecule details ›
Chain: A
Length: 172 amino acids
Theoretical weight: 19.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q07817 (Residues: 1-209; Coverage: 73%)
Gene names: BCL2L, BCL2L1, BCLX
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand 0Q5 1 x 0Q5
Ligand IMD 1 x IMD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P42212
Unit cell:
a: 102.227Å b: 102.227Å c: 34.929Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.235 0.233 0.283
Expression system: Escherichia coli

Quick links

Citations

11 citation in other articles

Cell death and the mitochondria: therapeutic targeting of the BCL-2 family-driven pathway.
Roy et al. (2014)
10 more

3 mentions without citation

The Structural Biology of Bcl-xL.
Lee et al. (2019)
2 more