› 6bqd

X-ray diffraction
2.14Å resolution

TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide

Released:
DOI: 10.2210/pdb6bqd/pdb
PDB entry 6bqd coloured by chain, front view.
PDB entry 6bqd coloured by chain, side view.
PDB entry 6bqd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Nittinger E, Gibbons P, Eigenbrot C, Davies DR, Maurer B, Yu CL, Kiefer JR, Kuglstatter A, Murray J, Ortwine DF, Tang Y, Tsui V
J Comput Aided Mol Des 33 307-330 (2019)
PMID: 30756207

Function and Biology Details

Reactions catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149352 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Transcription initiation factor TFIID subunit 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 130 amino acids
Theoretical weight: 15.11 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P21675 (Residues: 1522-1651; Coverage: 7%)
Gene names: BA2R, CCG1, CCGS, TAF1, TAF2A
Sequence domains: Bromodomain
Structure domains: Bromodomain-like

Ligands and Environments

1 bound ligand:
Ligand 69G 2 x 69G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: C2
Unit cell:
a: 128.553Å b: 42.51Å c: 63.372Å
α: 90° β: 103.39° γ: 90°
R-values:
R R work R free
0.187 0.185 0.226
Expression system: Escherichia coli

Quick links

Citations

1 review citation

The Advances and Limitations of the Determination and Applications of Water Structure in Molecular Engineering.
Zsidó et al. (2023)
10 other articles

2 mentions without citation

Recent PELE Developments and Applications in Drug Discovery Campaigns.
Puch-Giner et al. (2022)
1 more