› 5w0f

X-ray diffraction
1.6Å resolution

CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)

Released:
DOI: 10.2210/pdb5w0f/pdb
PDB entry 5w0f coloured by chain, front view.
PDB entry 5w0f coloured by chain, side view.
PDB entry 5w0f coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
Romero FA, Murray J, Lai KW, Tsui V, Albrecht BK, An L, Beresini MH, de Leon Boenig G, Bronner SM, Chan EW, Chen KX, Chen Z, Choo EF, Clagg K, Clark K, Crawford TD, Cyr P, de Almeida Nagata D, Gascoigne KE, Grogan JL, Hatzivassiliou G, Huang W, Hunsaker TL, Kaufman S, Koenig SG, Li R, Li Y, Liang X, Liao J, Liu W, Ly J, Maher J, Masui C, Merchant M, Ran Y, Taylor AM, Wai J, Wang F, Wei X, Yu D, Zhu BY, Zhu X, Magnuson S
J Med Chem 60 9162-9183 (2017)
PMID: 28892380

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 Chain: A
Molecule details ›
Chain: A
Length: 148 amino acids
Theoretical weight: 17.63 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q92793 (Residues: 1082-1197; Coverage: 5%)
Gene names: CBP, CREBBP
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 9U7 1 x 9U7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17B1
Spacegroup: P212121
Unit cell:
a: 35.195Å b: 48.256Å c: 80.502Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.185 0.206
Expression system: Escherichia coli

Quick links

Citations

12 review citations

Targeting the Wnt/β-catenin signaling pathway in cancer.
Zhang et al. (2020)
11 more