› 5mqk

X-ray diffraction
1.53Å resolution

Crystal structure of CREBBP bromodomain complexed with CBP019

Released:
DOI: 10.2210/pdb5mqk/pdb
PDB entry 5mqk coloured by chain, front view.
PDB entry 5mqk coloured by chain, side view.
PDB entry 5mqk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain.
Spiliotopoulos D, Zhu J, Wamhoff EC, Deerain N, Marchand JR, Aretz J, Rademacher C, Caflisch A
Bioorg Med Chem Lett 27 2472-2478 (2017)
PMID: 28410781

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-187751 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
CREB-binding protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 119 amino acids
Theoretical weight: 14.22 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q92793 (Residues: 1081-1197; Coverage: 5%)
Gene names: CBP, CREBBP
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: R3
Unit cell:
a: 122.356Å b: 122.356Å c: 40.368Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.185 0.184 0.21
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

Solvents to Fragments to Drugs: MD Applications in Drug Design.
Defelipe et al. (2018)
3 other articles