› 7ubo

X-ray diffraction
1.82Å resolution

Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor CCD-956

Released:
DOI: 10.2210/pdb7ubo/pdb
Model geometry
Fit model/data
PDB entry 7ubo coloured by chain, front view.
PDB entry 7ubo coloured by chain, side view.
PDB entry 7ubo coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of potent BET bromodomain 1 stereoselective inhibitors using DNA-encoded chemical library selections.
Modukuri RK, Yu Z, Tan Z, Ta HM, Ucisik MN, Jin Z, Anglin JL, Sharma KL, Nyshadham P, Li F, Riehle K, Faver JC, Duong K, Nagarajan S, Simmons N, Palmer SS, Teng M, Young DW, Yi JS, Kim C, Matzuk MM
OpenAccess logo Proc Natl Acad Sci U S A 119 e2122506119 (2022)
PMID: 35622893

Function and Biology Details

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-176744 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bromodomain testis-specific protein Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 110 amino acids
Theoretical weight: 13.15 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli-Pichia pastoris shuttle vector pPpB1_Alpha_S
UniProt:
  • Canonical: Q58F21 (Residues: 29-137; Coverage: 12%)
Gene name: BRDT
Sequence domains: Bromodomain

Ligands and Environments

2 bound ligands:
Ligand MJN 4 x MJN
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 19-ID
Spacegroup: P212121
Unit cell:
a: 61.691Å b: 94.382Å c: 112.651Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.177 0.2
Expression system: Escherichia coli-Pichia pastoris shuttle vector pPpB1_Alpha_S

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Citations

1 review citation

Recent progress and structural analyses of domain-selective BET inhibitors.
Divakaran et al. (2023)
4 other articles

2 mentions without citation

Cryo-EM structures of SARS-CoV-2 Omicron BA.2 spike.
Stalls et al. (2022)
1 more