› 4hw2

X-ray diffraction
2.8Å resolution

Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design

Released:
DOI: 10.2210/pdb4hw2/pdb
PDB entry 4hw2 coloured by chain, front view.
PDB entry 4hw2 coloured by chain, side view.
PDB entry 4hw2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
Friberg A, Vigil D, Zhao B, Daniels RN, Burke JP, Garcia-Barrantes PM, Camper D, Chauder BA, Lee T, Olejniczak ET, Fesik SW
J Med Chem 56 15-30 (2013)
PMID: 23244564

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-170534 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Induced myeloid leukemia cell differentiation protein Mcl-1 Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 153 amino acids
Theoretical weight: 17.49 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q07820 (Residues: 172-323; Coverage: 43%)
Gene names: BCL2L3, MCL1
Sequence domains: Apoptosis regulator proteins, Bcl-2 family
Structure domains: Blc2-like

Ligands and Environments

3 bound ligands:
Ligand 19H 6 x 19H
Ligand PGE 3 x PGE
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: P21212
Unit cell:
a: 121.997Å b: 134.327Å c: 62.043Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.217 0.217 0.245
Expression system: Escherichia coli

Quick links

Citations

32 review citations

Cancer drug resistance: an evolving paradigm.
Holohan et al. (2013)
31 more

19 mentions without citation

Small molecule Mcl-1 inhibitors for the treatment of cancer.
Belmar et al. (2015)
18 more