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 | Adenine | Ligand Info | |||
| Canonical SMILES | C1=NC2=NC=NC(=C2N1)N | ||||
| InChI | 1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) | ||||
| InChIKey | GFFGJBXGBJISGV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 190 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2YED HSP90 inhibitors and drugs from fragment and virtual screening | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| 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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| PDB ID: 7S95 Room-temperature Human Hsp90a-NTD bound to adenine | ||||||
| Method | X-ray diffraction | Resolution | 1.71 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 YPITLFVEKE 225
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| PDB ID: 7S90 Cryogenic Human Hsp90a-NTD bound to adenine | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
EEVETFAFQA
24 EIAQLMSLII34 NTFYSNKEIF44 LRELISNSSD54 ALDKIRYESL64 TDPSKLDSGK 74 ELHINLIPNK84 QDRTLTIVDT94 GIGMTKADLI104 NNLGTIAKSG114 TKAFMEALQA 124 GADISMIGQF134 GVGFYSAYLV144 AEKVTVITKH154 NDDEQYAWES164 SAGGSFTVRT 174 DTGEPMGRGT184 KVILHLKEDQ194 TEYLEERRIK204 EIVKKHSQFI214 GYPITLFVEK 224
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | How well can fragments explore accessed chemical space? A case study from heat shock protein 90. J Med Chem. 2011 Jun 23;54(12):3989-4005. | ||||
| REF 2 | Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew Chem Int Ed Engl. 2022 Aug 1;61(31):e202112919. | ||||
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