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 | 4-(Ethylsulfanyl)-6-Methyl-1,3,5-Triazin-2-Amine | Ligand Info | |||
| Canonical SMILES | CCSC1=NC(=NC(=N1)N)C | ||||
| InChI | 1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10) | ||||
| InChIKey | PJQMCVIFTDRXNT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2726596 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4EGI Hsp90-alpha ATPase domain in complex with 2-Amino-4-ethylthio-6-methyl-1,3,5-triazine | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [1] |
| PDB Sequence |
DQPMEEEEVE
18 TFAFQAEIAQ28 LMSLIINTFY38 SNKEIFLREL48 ISNSSDALDK58 IRYESLTDPS 68 KLDSGKELHI78 NLIPNKQDRT88 LTIVDTGIGM98 TKADLINNLG108 TIAKSGTKAF 118 MEALQAGADI128 SMIGQFGVGF138 YSAYLVAEKV148 TVITKHNDDE158 QYAWESSAGG 168 SFTVRTDTGE178 PMGRGTKVIL188 HLKEDQTEYL198 EERRIKEIVK208 KHSQFIGYPI 218 TLFVEKER
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| PDB ID: 3B24 Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors. J Biomol Screen. 2012 Aug;17(7):868-76. | ||||
| REF 2 | Lead generation of heat shock protein 90 inhibitors by a combination of fragment-based approach, virtual screening, and structure-based drug design. Bioorg Med Chem Lett. 2011 Oct 1;21(19):5778-83. | ||||
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