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 | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7L7J Cryo-EM structure of Hsp90:p23 closed-state complex | ||||||
| Method | Electron microscopy | Resolution | 3.10 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 PITLFVEKER 226 KEKYIDQEEL290 NKTKPIWTRN300 PDDITNEEYG310 EFYKSLTNDW320 EDHLAVKHFS 330 VEGQLEFRAL340 LFVPRRAPFD350 LFENRKKKNN360 IKLYVRRVFI370 MDNCEELIPE 380 YLNFIRGVVD390 SEDLPLNISR400 EMLQQSKILK410 VIRKNLVKKC420 LELFTELAED 430 KENYKKFYEQ440 FSKNIKLGIH450 EDSQNRKKLS460 ELLRYYTSAS470 GDEMVSLKDY 480 CTRMKENQKH490 IYYITGETKD500 QVANSAFVER510 LRKHGLEVIY520 MIEPIDEYCV 530 QQLKEFEGKT540 LVSVTKEGLE550 LPEDEEEKKK560 QEEKKTKFEN570 LCKIMKDILE 580 KKVEKVVVSN590 RLVTSPCCIV600 TSTYGWTANM610 ERIMKAQALR620 DNSTMGYMAA 630 KKHLEINPDH640 SIIETLRQKA650 EADKNDKSVK660 DLVILLYETA670 LLSSGFSLED 680 PQTHANRIYR690 MIKLGLGI
|
|||||
|
|
GLU47
3.869
ASN51
2.526
SER52
4.144
ASP54
4.508
ALA55
3.166
LYS58
3.438
ASP93
3.317
ILE96
4.364
GLY97
4.163
MET98
3.598
ASN106
3.470
LEU107
3.831
LYS112
3.734
SER113
2.784
|
|||||
| PDB ID: 7L7I Cryo-EM structure of Hsp90:FKBP51:p23 closed-state complex | ||||||
| Method | Electron microscopy | Resolution | 3.30 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 PITLFVEKER 226 KEKYIDQEEL290 NKTKPIWTRN300 PDDITNEEYG310 EFYKSLTNDW320 EDHLAVKHFS 330 VEGQLEFRAL340 LFVPRRAPFD350 LFENRKKKNN360 IKLYVRRVFI370 MDNCEELIPE 380 YLNFIRGVVD390 SEDLPLNISR400 EMLQQSKILK410 VIRKNLVKKC420 LELFTELAED 430 KENYKKFYEQ440 FSKNIKLGIH450 EDSQNRKKLS460 ELLRYYTSAS470 GDEMVSLKDY 480 CTRMKENQKH490 IYYITGETKD500 QVANSAFVER510 LRKHGLEVIY520 MIEPIDEYCV 530 QQLKEFEGKT540 LVSVTKEGLE550 LPEDEEEKKK560 QEEKKTKFEN570 LCKIMKDILE 580 KKVEKVVVSN590 RLVTSPCCIV600 TSTYGWTANM610 ERIMKAQALR620 DNSTMGYMAA 630 KKHLEINPDH640 SIIETLRQKA650 EADKNDKSVK660 DLVILLYETA670 LLSSGFSLED 680 PQTHANRIYR690 MIKLGLGI
|
|||||
|
|
GLU47
3.448
ASN51
2.381
SER52
4.111
ASP54
4.386
ALA55
3.124
LYS58
3.580
ASP93
2.976
ILE96
4.349
GLY97
3.974
MET98
3.690
ASN106
3.377
LEU107
3.923
LYS112
3.958
SER113
3.028
|
|||||
| PDB ID: 6GPF Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPPNP | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
||||||
| PDB ID: 6GPY Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPPNP | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
QPMEEEEVET
19 FAFQAEIAQL29 MSLIINTFYS39 NKEIFLRELI49 SNSSDALDKI59 RYESLTDPSK 69 LDSGKELHIN79 LIPNKQDRTL89 TIVDTGIGMT99 KADLINNLGT109 IAKSGTKAFM 119 EALQAGADIS129 MIGQFGVGFY139 SAYLVAEKVT149 VITKHNDDEQ159 YAWESSAGGS 169 FTVRTDTGEP179 MGRGTKVILH189 LKEDQTEYLE199 ERRIKEIVKK209 HSQFIGYPIT 219 LFVEK
|
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:47 or .A:51 or .A:52 or .A:54 or .A:55 or .A:58 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
|
GLU47
4.976
ASN51
2.646
SER52
3.916
ASP54
4.166
ALA55
3.372
LYS58
4.645
ASP93
2.953
ILE96
4.457
GLY97
4.138
MET98
3.519
ASN106
2.976
|
|||||
| PDB ID: 2YEF HSP90 inhibitors and drugs from fragment and virtual screening | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [3] |
| 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 FVEKER
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:47 or .A:51 or .A:52 or .A:54 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:131 or .A:132 or .A:133 or .A:134 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
|
GLU47
3.546
ASN51
2.851
SER52
4.042
ASP54
4.256
ALA55
3.222
LYS58
4.438
ASP93
2.976
ILE96
4.702
GLY97
4.238
MET98
3.569
ASN106
3.038
|
|||||
| PDB ID: 3T1K HSP90 N-terminal domain bound to ANP | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [4] |
| 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 PITLFVEKER 226 DKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;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:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU47
3.613
ASN51
2.904
SER52
4.005
ASP54
4.165
ALA55
3.269
ASP93
2.947
ILE96
4.628
GLY97
4.205
MET98
3.550
ASN106
3.134
LEU107
3.602
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structure of an Hsp90-immunophilin complex reveals cochaperone recognition of the client maturation state. Mol Cell. 2021 Sep 2;81(17):3496-3508.e5. | ||||
| REF 2 | 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 3 | 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 4 | HSP90 N-terminal domain bound to ANP | ||||
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