› 6eyb

X-ray diffraction
1.9Å resolution

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

Released:
DOI: 10.2210/pdb6eyb/pdb
PDB entry 6eyb coloured by chain, front view.
PDB entry 6eyb coloured by chain, side view.
PDB entry 6eyb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations.
Kokh DB, Amaral M, Bomke J, Grädler U, Musil D, Buchstaller HP, Dreyer MK, Frech M, Lowinski M, Vallee F, Bianciotto M, Rak A, Wade RC
J Chem Theory Comput 14 3859-3869 (2018)
PMID: 29768913

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-530348 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Heat shock protein HSP 90-alpha Chain: A
Molecule details ›
Chain: A
Length: 236 amino acids
Theoretical weight: 26.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P07900 (Residues: 1-236; Coverage: 32%)
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 C3Z 1 x C3Z
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: I222
Unit cell:
a: 66.99Å b: 90.065Å c: 98.952Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.192 0.227
Expression system: Escherichia coli

Quick links

Citations

18 review citations

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.
Decherchi et al. (2020)
17 more