› 3hhu

X-ray diffraction
1.59Å resolution

Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819}

Released:
DOI: 10.2210/pdb3hhu/pdb
PDB entry 3hhu coloured by chain, front view.
PDB entry 3hhu coloured by chain, side view.
PDB entry 3hhu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent triazolothione inhibitor of heat-shock protein-90.
Feldman RI, Mintzer B, Zhu D, Wu JM, Biroc SL, Yuan S, Emayan K, Chang Z, Chen D, Arnaiz DO, Bryant J, Ge XS, Whitlow M, Adler M, Polokoff MA, Li WW, Ferrer M, Sato T, Gu JM, Shen J, Tseng JL, Dinter H, Buckman B
Chem Biol Drug Des 74 43-50 (2009)
PMID: 19519743

Function and Biology Details

Reaction catalysed: 
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-139817 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Heat shock protein HSP 90-alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 224 amino acids
Theoretical weight: 25.2 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P07900 (Residues: 1-224; Coverage: 31%)
Gene names: HSP90A, HSP90AA1, HSPC1, HSPCA
Sequence domains: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
Structure domains: Histidine kinase-like ATPase, C-terminal domain

Ligands and Environments

1 bound ligand:
Ligand 819 2 x 819
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.2
Spacegroup: P21212
Unit cell:
a: 65.019Å b: 90.036Å c: 100.04Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.203 0.225

Quick links

Citations

3 review citations

DAMPening inflammation by modulating TLR signalling.
Piccinini et al. (2010)
2 more

1 mention without citation

A pharmacophore-guided deep learning approach for bioactive molecular generation.
Zhu et al. (2023)