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 | 6-Dimethylaminopurine | Ligand Info | |||
| Canonical SMILES | CN(C)C1=NC=NC2=C1NC=N2 | ||||
| InChI | 1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) | ||||
| InChIKey | BVIAOQMSVZHOJM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3134 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3HYZ Crystal structure of Hsp90 with fragment 42-C03 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGSGTKAFM119 EALQAGADIS 129 MIGQFGVGFY139 SAYLVAEKVT149 VITKHNDDEQ159 YAWESSAGGS169 FTVRTDGEPM 180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL220 FVEK |
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| PDB ID: 3HZ1 Crystal structure of Hsp90 with fragments 37-D04 and 42-C03 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 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 YPITLFVE |
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| PDB ID: 4FCP Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| 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 YPITLFVE |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of Hsp90 with fragment 42-C03 | ||||
| REF 2 | Crystal structure of Hsp90 with fragments 37-D04 and 42-C03 | ||||
| REF 3 | Targeting conserved water molecules: design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. Bioorg Med Chem. 2012 Nov 15;20(22):6770-89. | ||||
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