› 3rlq

X-ray diffraction
1.9Å resolution

Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile

Released:
DOI: 10.2210/pdb3rlq/pdb
PDB entry 3rlq coloured by chain, front view.
PDB entry 3rlq coloured by chain, side view.
PDB entry 3rlq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone.
Kung PP, Sinnema PJ, Richardson P, Hickey MJ, Gajiwala KS, Wang F, Huang B, McClellan G, Wang J, Maegley K, Bergqvist S, Mehta PP, Kania R
Bioorg Med Chem Lett 21 3557-62 (2011)
PMID: 21612924

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

Assemblies composition:
monomeric (preferred)
homo dimer
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: 226 amino acids
Theoretical weight: 25.58 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P07900 (Residues: 9-225; Coverage: 30%)
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

2 bound ligands:
Ligand 3RQ 2 x 3RQ
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P212121
Unit cell:
a: 45.48Å b: 79.259Å c: 118.285Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.199 0.198 0.223
Expression system: Escherichia coli

Quick links

Citations

2 review citations

A survey of the role of nitrile groups in protein-ligand interactions.
Wang et al. (2018)
1 more

5 mentions without citation

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