› 7moz

X-ray diffraction
1.54Å resolution

Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25)

Released:
DOI: 10.2210/pdb7moz/pdb
PDB entry 7moz coloured by chain, front view.
PDB entry 7moz coloured by chain, side view.
PDB entry 7moz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Yu W, Fells J, Clausen D, Liu J, Klein DJ, Christine Chung C, Myers RW, Wu J, Wu G, Howell BJ, Barnard RJO, Kozlowski J
Bioorg Med Chem Lett 47 128168 (2021)
PMID: 34091041

Function and Biology Details

Reaction catalysed: 
Hydrolysis of an N(6)-acetyl-lysine residue of a histone to yield a deacetylated histone
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-571656 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Histone deacetylase 2 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 376 amino acids
Theoretical weight: 43.06 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q92769 (Residues: 1-376; Coverage: 77%)
Gene name: HDAC2
Sequence domains: Histone deacetylase domain

Ligands and Environments

5 bound ligands:
Ligand ZN 3 x ZN
Ligand SO4 10 x SO4
Ligand CA 6 x CA
Ligand PEG 7 x PEG
Ligand ZL4 3 x ZL4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 92.478Å b: 98.989Å c: 139.489Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.176 0.2
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Medicinal Chemistry of Anti-HIV-1 Latency Chemotherapeutics: Biotargets, Binding Modes and Structure-Activity Relationship Investigation.
Wang et al. (2022)
1 other article