› 6ay3

X-ray diffraction
1.39Å resolution

CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide)

Released:
DOI: 10.2210/pdb6ay3/pdb
PDB entry 6ay3 coloured by chain, front view.
PDB entry 6ay3 coloured by chain, side view.
PDB entry 6ay3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
Bronner SM, Murray J, Romero FA, Lai KW, Tsui V, Cyr P, Beresini MH, de Leon Boenig G, Chen Z, Choo EF, Clark KR, Crawford TD, Jayaram H, Kaufman S, Li R, Li Y, Liao J, Liang X, Liu W, Ly J, Maher J, Wai J, Wang F, Zheng A, Zhu X, Magnuson S
J Med Chem 60 10151-10171 (2017)
PMID: 29155580

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
Biochemical function:
  • not assigned
Biological process:
  • not assigned
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: 115 amino acids
Theoretical weight: 13.72 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q92793 (Residues: 1083-1197; Coverage: 5%)
Gene names: CBP, CREBBP
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

3 bound ligands:
Ligand C3J 2 x C3J
Ligand EDO 2 x EDO
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P21
Unit cell:
a: 33.91Å b: 80.448Å c: 48.522Å
α: 90° β: 109.06° γ: 90°
R-values:
R R work R free
0.204 0.202 0.237
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Modulating the masters: chemical tools to dissect CBP and p300 function.
Breen et al. (2018)
4 other articles

2 mentions without citation

Dissecting the molecular mechanism of cepharanthine against COVID-19, based on a network pharmacology strategy combined with RNA-sequencing analysis, molecular docking, and molecular dynamics simulation.
Liu et al. (2022)
1 more