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 | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6GR5 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | Yes | [1] |
| PDB Sequence |
PMEEEEVETF
20 AFQAEIAQLM30 SLIINTFYSN40 KEIFLRELIS50 NSSDALDKIR60 YESLTDPSKL 70 DSGKELHINL80 IPNKQDRTLT90 IVDTGIGMTK100 ADLINNLGTI110 ARSGTKAFME 120 ALQAGADISM130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF 170 TVRTDTGEPM180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL 220 FVEKE
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| PDB ID: 6GPP Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPRGSHMPEE
4 TQTQDQPMEE14 EEVETFAFQA24 EIAQLMSLII34 NTFYSNKEIF44 LRELISNSSD 54 ALDKIRYESL64 TDPSKLDSGK74 ELHINLIPNK84 QDRTLTIVDT94 GIGMTKADLI 104 NNLGTIAASG114 TKAFMEALQA124 GADISMIGQF134 GVGFYSAYLV144 AEKVTVITKH 154 NDDEQYAWES164 SAGGSFTVRT174 DTGEPMGRGT184 KVILHLKEDQ194 TEYLEERRIK 204 EIVKKHSQFI214 GYPITLFVEK224 ER
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| PDB ID: 6GQ6 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
| PDB Sequence |
PMEEEEVETF
20 AFQAEIAQLM30 SLIINTFYSN40 KEIFLRELIS50 NSSDALDKIR60 YESLTDPSKL 70 DSGKELHINL80 IPNKQDRTLT90 IVDTGIGMTK100 ADLINNLGTI110 AKSGTKAFME 120 ALQAGADISM130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF 170 TVRTDTGEPM180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL 220 FVEK
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| PDB ID: 2XK2 Structure of HSP90 with small molecule inhibitor bound | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
MEEEEVETFA
21 FQAEIAQLMS31 LIINTFYSNK41 EIFLRELISN51 SSDALDKIRY61 ESLTDPSKLD 71 SGKELHINLI81 PNKQDRTLTI91 VDTGIGMTKA101 DLINNLGTIA111 KSGTKAFMEA 121 LQAGADISMI131 GQFGVGFYSA141 YLVAEKVTVI151 TKHNDDEQYA161 WESSAGGSFT 171 VRTDTGEPMG181 RGTKVILHLK191 EDQTEYLEER201 RIKEIVKKHS211 QFIGYPITLF 221 VEK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:47 or .A:51 or .A:52 or .A:54 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:112 or .A:132 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1BYQ HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
PMEEEEVETF
20 AFQAEIAQLM30 SLIINTFYSN40 KEIFLRELIS50 NSSDALDKIR60 YETLTDPSKL 70 DSGKELHINL80 IPNKQDRTLT90 IVDTGIGMTK100 ADLINNLGTI110 AKSGTKAFME 120 ALQAGADISM130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF 170 TVRTDTGEPM180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL 220 FVE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:47 or .A:51 or .A:52 or .A:54 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:132 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom. 2018 Nov;1866(11):1190-1198. | ||||
| REF 2 | 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 3 | In vivo function of Hsp90 is dependent on ATP binding and ATP hydrolysis. J Cell Biol. 1998 Nov 16;143(4):901-10. | ||||
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