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HSP90 inhibitors and drugs from fragment and virtual screening

X-ray diffraction
2.1Å resolution
PDB entry 2yed coloured by chain, front view.
PDB entry 2yed coloured by chain, side view.
PDB entry 2yed coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
homo dimer (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: homo dimer
Accessible surface area: 18871.88 Å2
Buried surface area: 2663.83 Å2
Dissociation area: 840.83 Å2
Dissociation energy (ΔGdiss): 4.17 kcal/mol
Dissociation entropy (TΔSdiss): 12.71 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-139824

Macromolecules

Heat shock protein HSP 90-alpha
Chain: A
Length: 252 amino acids
Theoretical weight: 28.52 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
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 2yed, assembly 1, front view.
Heat shock protein HSP 90-alpha in PDB entry 2yed, assembly 1, side view.
Heat shock protein HSP 90-alpha in PDB entry 2yed, assembly 1, top view.
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