Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T18477 | Target Info | |||
| Target Name | Heat shock protein 90 alpha (HSP90A) | ||||
| Synonyms | Renal carcinoma antigen NY-REN-38; Lipopolysaccharide-associated protein 2; LPS-associated protein 2; LAP-2; Heat shock protein HSP 90-alpha; Heat shock 86 kDa; HSPCA; HSPC1; HSP90A; HSP86; HSP 86 | ||||
| Target Type | Successful Target | ||||
| Gene Name | HSP90AA1 | ||||
| Biochemical Class | Heat shock protein | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-Aminopyrimidine | Ligand Info | |||
| Canonical SMILES | C1=CN=C(N=C1)N | ||||
| InChI | 1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7) | ||||
| InChIKey | LJXQPZWIHJMPQQ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 7978 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2XDU Structure of HSP90 with small molecule inhibitor bound | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [1] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVEK |
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| PDB ID: 2JJC Hsp90 alpha ATPase domain with bound small molecule fragment | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fragment-based drug discovery applied to Hsp90. Discovery of two lead series with high ligand efficiency. J Med Chem. 2010 Aug 26;53(16):5942-55. | ||||
| REF 2 | Recent developments in fragment-based drug discovery. J Med Chem. 2008 Jul 10;51(13):3661-80. | ||||
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