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Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

X-ray diffraction
1.7Å resolution
PDB entry 3r4m coloured by chain, front view.
PDB entry 3r4m coloured by chain, side view.
PDB entry 3r4m coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Heat shock protein HSP 90-alpha
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Multimeric state: monomeric
Accessible surface area: 11148.47 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-139817

Macromolecules

Heat shock protein HSP 90-alpha
Chain: A
Length: 228 amino acids
Theoretical weight: 25.66 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P07900 (Residues: 9-236; Coverage: 31%)
Gene names: HSP90A, HSP90AA1, HSPC1, HSPCA
Pfam: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
InterPro:
CATH: Histidine kinase-like ATPase, C-terminal domain
Heat shock protein HSP 90-alpha in PDB entry 3r4m, assembly 1, front view.
Heat shock protein HSP 90-alpha in PDB entry 3r4m, assembly 1, side view.
Heat shock protein HSP 90-alpha in PDB entry 3r4m, assembly 1, top view.
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