Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenine | Ligand Info | |||||
| Structure Description | Room-temperature Human Hsp90a-NTD bound to adenine | PDB:7S95 | ||||
| Method | X-ray diffraction | Resolution | 1.71 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 YPITLFVEKE 225
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Hsp90 N-terminal domain bound to ATP | PDB:3T0Z | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [2] |
| 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 FVE
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GLU47
3.861
ASN51
2.903
SER52
3.966
ASP54
4.205
ALA55
3.286
LYS58
4.937
ASP93
2.948
ILE96
4.203
GLY97
4.196
MET98
3.505
ASN106
3.710
LEU107
3.794
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dipyridamole | Ligand Info | |||||
| Structure Description | Dipyridamole binds to the N-terminal domain of human Hsp90A | PDB:7DMC | ||||
| Method | X-ray diffraction | Resolution | 2.34 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 YPITLFVEK |
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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 .H9F or .H9F2 or .H9F3 or :3H9F;style chemicals stick;color identity;select .A:47 or .A:48 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:103 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU47
4.978
LEU48
3.353
ASN51
3.268
SER52
3.953
ASP54
4.181
ALA55
3.339
ASP93
2.649
ILE96
4.258
GLY97
4.793
MET98
3.582
LEU103
3.684
LEU107
3.350
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| Ligand Name: Ganetespib | Ligand Info | |||||
| Structure Description | Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib | PDB:3TUH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TUH or .TUH2 or .TUH3 or :3TUH;style chemicals stick;color identity;select .A:48 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:135 or .A:138 or .A:150 or .A:152 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: KW-2478 | Ligand Info | |||||
| Structure Description | HSP90 in complex with KW-2478 | PDB:6LT8 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [5] |
| 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 R
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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 .ET3 or .ET32 or .ET33 or :3ET3;style chemicals stick;color identity;select .A:48 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:102 or .A:106 or .A:107 or .A:112 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
3.675
ASN51
3.047
SER52
3.826
ASP54
3.668
ALA55
3.243
LYS58
3.616
ASP93
2.679
ILE96
3.539
GLY97
3.709
MET98
3.481
ASP102
3.757
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| Ligand Name: NVP-AUY922 | Ligand Info | |||||
| Structure Description | HSP90 in complex with NVP-AUY922 | PDB:6LTI | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2GJ or .2GJ2 or .2GJ3 or :32GJ;style chemicals stick;color identity;select .A:47 or .A:48 or .A:50 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:99 or .A:102 or .A:107 or .A:108 or .A:109 or .A:132 or .A:135 or .A:136 or .A:138 or .A:150 or .A:152 or .A:154 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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GLU47
4.735
LEU48
3.347
SER50
4.920
ASN51
2.700
SER52
2.949
ASP54
3.885
ALA55
3.225
LYS58
3.368
ASP93
1.890
ILE96
3.394
GLY97
2.258
MET98
3.283
THR99
4.792
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BIIB-021 | Ligand Info | |||||
| Structure Description | HSP90A N-terminal domain in complex with BIIB021 | PDB:3QDD | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [7] |
| 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 PITLFVEKE |
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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 .94M or .94M2 or .94M3 or :394M;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: VER 50589 | Ligand Info | |||||
| Structure Description | Inhibition of the HSP90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole, isoxazole amide analogs | PDB:2UWD | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2GG or .2GG2 or .2GG3 or :32GG;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:154 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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| Ligand Name: PU-H71 | Ligand Info | |||||
| Structure Description | Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H71 | PDB:2FWZ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H71 or .H712 or .H713 or :3H71;style chemicals stick;color identity;select .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:103 or .A:107 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: Debio 0932 | Ligand Info | |||||
| Structure Description | HSP90 in complex with Debio0932 | PDB:6LR9 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| 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 R
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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 .EOR or .EOR2 or .EOR3 or :3EOR;style chemicals stick;color identity;select .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:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AT13387 | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XJX | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [11] |
| 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 FVEKERDKEV230 S
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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 .XJX or .XJX2 or .XJX3 or :3XJX;style chemicals stick;color identity;select .A:48 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:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: HSP-990 | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | PDB:4U93 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [12] |
| 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 PITLFVE |
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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 .990 or .9902 or .9903 or :3990;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: PU3 | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 9-Butyl-8-(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine | PDB:1UY6 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| 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 PITLFVEK |
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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 .PU3 or .PU32 or .PU33 or :3PU3;style chemicals stick;color identity;select .A:22 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: XL-888 | Ligand Info | |||||
| Structure Description | Complex of HSP90 ATPase domain with tropane derived inhibitors | PDB:4AWO | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [14] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQDIS 129 MIGQFGVGFY139 SAYLVAEKVT149 VITKHNDDEQ159 YAWESSAGGS169 FTVRTDTGEP 179 MGRGTKVILH189 LKEDQTEYLE199 ERRIKEIVKK209 HSQFIGYPIT219 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 .99B or .99B2 or .99B3 or :399B;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:26 or .A:48 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:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:110 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 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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ALA21
3.580
PHE22
3.635
GLN23
2.938
ILE26
4.304
LEU48
4.883
ASN51
3.521
SER52
3.571
ASP54
3.921
ALA55
3.129
LYS58
4.022
ASP93
2.816
ILE96
3.765
GLY97
3.811
MET98
3.559
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| Ligand Name: CCT-018159 | Ligand Info | |||||
| Structure Description | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | PDB:2BT0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CT5 or .CT52 or .CT53 or :3CT5;style chemicals stick;color identity;select .A:48 or .A:50 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with ADP | PDB:6GR5 | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | Yes | [16] |
| 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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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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: alphabeta-methyleneADP | Ligand Info | |||||
| Structure Description | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP | PDB:6GQS | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | Yes | [16] |
| PDB Sequence |
VPRGSHMPEE
4 TQTQDQPMEE14 EEVETFAFQA24 EIAQLMSLII34 NTFYSNKEIF44 LRELISNSSD 54 ALDKIRYESL64 TDPSKLDSGK74 ELHINLIPNK84 QDRTLTIVDT94 GIGMTKADLI 104 NNLGTIARSG114 TKAFMEALQA124 GADISMIGQF134 GVGFYSAYLV144 AEKVTVITKH 154 NDDEQYAWES164 SAGGSFTVRT174 DTGEPMGRGT184 KVILHLKEDQ194 TEYLEERRIK 204 EIVKKHSQFI214 GYPITLFVEK224 ERD
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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 .A12 or .A122 or .A123 or :3A12;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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [3H]cAMP | Ligand Info | |||||
| Structure Description | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with cAMP | PDB:6GPO | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [16] |
| PDB Sequence |
LVPRGSHMPE
3 ETQTQDQPME13 EEEVETFAFQ23 AEIAQLMSLI33 INTFYSNKEI43 FLRELISNSS 53 DALDKIRYES63 LTDPSKLDSG73 KELHINLIPN83 KQDRTLTIVD93 TGIGMTKADL 103 INNLGTIAAS113 GTKAFMEALQ123 AGADISMIGQ133 FGVGFYSAYL143 VAEKVTVITK 153 HNDDEQYAWE163 SSAGGSFTVR173 TDTGEPMGRG183 TKVILHLKED193 QTEYLEERRI 203 KEIVKKHSQF213 IGYPITLFVE223 KER
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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 .CMP or .CMP2 or .CMP3 or :3CMP;style chemicals stick;color identity;select .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:135 or .A:138 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [3H]NECA | Ligand Info | |||||
| Structure Description | Hsp90-alpha N-domain bound to NECA | PDB:6B99 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [17] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NEC or .NEC2 or .NEC3 or :3NEC;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:113 or .A:135 or .A:136 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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| Ligand Name: [3H]alphabeta-meATP | Ligand Info | |||||
| Structure Description | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex AMPCPP | PDB:6GP8 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [16] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .APC or .APC2 or .APC3 or :3APC;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: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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 9-ethyl-9H-adenine | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YEE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [18] |
| PDB Sequence |
HVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFQG215 YPITLFVE |
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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 .2EC or .2EC2 or .2EC3 or :32EC;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 9-Butyl-8-(4-methoxy-benzyl)-9H-purin-6-ylamine | PDB:1UY7 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU4 or .PU42 or .PU43 or :3PU4;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 9-Butyl-8-(3-trimethoxy-benzyl)-9H-purin-6ylamine | PDB:1UY8 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [13] |
| 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 PITLFVEK |
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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 .PU5 or .PU52 or .PU53 or :3PU5;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-purin-6-ylamine | PDB:1UY9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU6 or .PU62 or .PU63 or :3PU6;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | PDB:2WI1 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [19] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZ2 or .ZZ22 or .ZZ23 or :3ZZ2;style chemicals stick;color identity;select .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:107 or .A:109 or .A:138 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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| Ligand Name: VER-49009 | Ligand Info | |||||
| Structure Description | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | PDB:2BSM | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [15] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BSM or .BSM2 or .BSM3 or :3BSM;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:154 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: SNX-2112 | Ligand Info | |||||
| Structure Description | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | PDB:4NH7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| 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 VKKHSFIGYP217 ITLFVEK |
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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 .E0G or .E0G2 or .E0G3 or :3E0G;style chemicals stick;color identity;select .A:26 or .A:48 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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE26
4.808
LEU48
4.968
ASN51
3.928
SER52
3.866
ASP54
4.308
ALA55
3.328
LYS58
2.944
ASP93
2.949
ILE96
4.281
GLY97
4.788
MET98
3.827
ASP102
4.131
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Radicicol | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha ATPase domain bound to Radicicol | PDB:4EGK | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [21] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RDC or .RDC2 or .RDC3 or :3RDC;style chemicals stick;color identity;select .A:48 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:138 or .A:152 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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| Ligand Name: NMS-E973 | Ligand Info | |||||
| Structure Description | Structure of HSP90 with NMS-E973 inhibitor bound | PDB:4B7P | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [22] |
| 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 VEKE
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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 .9UN or .9UN2 or .9UN3 or :39UN;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:112 or .A:135 or .A:138 or .A:139 or .A:152 or .A:154 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: CH-5015765 | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with an inhibitor CH5015765 | PDB:3B28 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [23] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B2X or .B2X2 or .B2X3 or :3B2X;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 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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| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain bound to ACP | PDB:3T10 | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | No | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACP or .ACP2 or .ACP3 or :3ACP;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:102 or .A:106 or .A:107 or .A:112 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 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU47
3.656
ASN51
2.252
SER52
3.279
ASP54
4.237
ALA55
2.677
LYS58
4.472
ASP93
2.948
ILE96
4.164
GLY97
4.081
MET98
2.901
ASP102
4.391
ASN106
2.061
LEU107
2.711
|
|||||
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain bound to ANP | PDB:3T1K | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [24] |
| 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
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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: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
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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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Geldanamycin | Ligand Info | |||||
| Structure Description | GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING DOMAIN | PDB:1YET | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [25] |
| 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 .GDM or .GDM2 or .GDM3 or :3GDM;style chemicals stick;color identity;select .A:51 or .A:52 or .A:54 or .A:55 or .A:58 or .A:93 or .A:96 or .A:98 or .A:102 or .A:106 or .A:107 or .A:112 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol | Ligand Info | |||||
| Structure Description | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone | PDB:3EKO | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [26] |
| 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 LFVEKEL
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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 .PYU or .PYU2 or .PYU3 or :3PYU;style chemicals stick;color identity;select .A:48 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:138 or .A:152 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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| Ligand Name: PMID26882240-Compound-32 | Ligand Info | |||||
| Structure Description | Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin | PDB:1OSF | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [27] |
| 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 TLFVE
|
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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 .KOS or .KOS2 or .KOS3 or :3KOS;style chemicals stick;color identity;select .A:48 or .A:50 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:102 or .A:106 or .A:107 or .A:112 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU48
4.981
SER50
4.829
ASN51
3.258
SER52
3.580
ASP54
3.174
ALA55
3.300
LYS58
2.753
ASP93
2.792
ILE96
3.546
GLY97
4.942
MET98
3.850
ASP102
3.287
|
|||||
| Ligand Name: 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE | Ligand Info | |||||
| Structure Description | HSP90 complexed with A56322 | PDB:2QF6 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [28] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYETLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .A56 or .A562 or .A563 or :3A56;style chemicals stick;color identity;select .A:51 or .A:52 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:110 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 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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| Ligand Name: 1,3-Dihydroisoindol-2-yl-[3-(3,4-dimethylphenyl)sulfanyl-4-hydroxyphenyl]methanone | Ligand Info | |||||
| Structure Description | Hsp90a N-terminal inhibitor | PDB:7LT0 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [29] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ONJ or .ONJ2 or .ONJ3 or :3ONJ;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:138 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: [3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone | Ligand Info | |||||
| Structure Description | Hsp90a N-terminal inhibitor | PDB:7LSZ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [29] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ONG or .ONG2 or .ONG3 or :3ONG;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 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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| Ligand Name: 4-(1,3-Benzodioxol-5-YL)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal Structures of human HSP90alpha complexed with dihydroxyphenylpyrazoles | PDB:1YC1 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [30] |
| PDB Sequence |
EEVETFAFQA
24 EIAQLMSLII34 NTFYSNKEIF44 LRELISNSSD54 ALDKIRYETL64 TDPSKLDSGK 74 ELHINLIPNK84 QDRTLTIVDT94 GIGMTKADLI104 NNLGTIAKSG114 TKAFMEALQA 124 GADISMIGQF134 GVGFYSAYLV144 AEKVTVITKH154 NDDEQYAWES164 SAGGSFTVRT 174 DTGEPMGRGT184 KVILHLKEDQ194 TEYLEERRIK204 EIVKKHSQFI214 GYPITLFVEK 224
|
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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 .4BC or .4BC2 or .4BC3 or :34BC;style chemicals stick;color identity;select .A:48 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:135 or .A:138 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(1H-Imidazol-4-YL)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1H-pyrazole | Ligand Info | |||||
| Structure Description | Crystal structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles | PDB:1YC4 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [30] |
| PDB Sequence |
EEVETFAFQA
24 EIAQLMSLII34 NTFYSNKEIF44 LRELISNSSD54 ALDKIRYETL64 TDPSKLDSGK 74 ELHINLIPNK84 QDRTLTIVDT94 GIGMTKADLI104 NNLGTIAKSG114 TKAFMEALQA 124 GADISMIGQF134 GVGFYSAYLV144 AEKVTVITKH154 NDDEQYAWES164 SAGGSFTVRT 174 DTGEPMGRGT184 KVILHLKEDQ194 TEYLEERRIK204 EIVKKHSQFI214 GYPITLFVEK 224
|
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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 .43P or .43P2 or .43P3 or :343P;style chemicals stick;color identity;select .A:48 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:138 or .A:150 or .A:152 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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| Ligand Name: (E)-9-(But-2-en-1-yl)-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine | Ligand Info | |||||
| Structure Description | Hsp90-alpha S52A bound to PU-11-trans | PDB:6OLX | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | Yes | [31] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNASDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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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 .KFY or .KFY2 or .KFY3 or :3KFY;style chemicals stick;color identity;select .A:22 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-((2,4-Dimethylphenyl)thio)-3-(pent-4-yn-1-yl)-3H-purin-6-amine | Ligand Info | |||||
| Structure Description | Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor PU-H54 | PDB:3O0I | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [32] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P54 or .P542 or .P543 or :3P54;style chemicals stick;color identity;select .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:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: 5'-N-[(2-Amino)ethyl Carboxamido] Adenosine | Ligand Info | |||||
| Structure Description | Hsp90-alpha N-domain bound to NEACA | PDB:6CYH | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [33] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5A or .N5A2 or .N5A3 or :3N5A;style chemicals stick;color identity;select .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:113 or .A:115 or .A:135 or .A:136 or .A:138 or .A:139 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE26
4.128
ASN51
3.695
SER52
4.007
ALA55
3.260
ASP93
2.951
ILE96
4.315
GLY97
4.249
MET98
3.755
ASN105
4.699
ASN106
2.631
LEU107
3.719
GLY108
4.944
|
|||||
| Ligand Name: 5'-N-(2-Hydroxyl)ethyl Carboxyamido Adenosine | Ligand Info | |||||
| Structure Description | Hsp90-alpha N-domain bound to NEOCA | PDB:6CYG | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [33] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5O or .N5O2 or .N5O3 or :3N5O;style chemicals stick;color identity;select .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:109 or .A:110 or .A:113 or .A:115 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
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||||||
| Ligand Name: methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate | Ligand Info | |||||
| Structure Description | Structure of human Hsp90-alpha bound to resorcinylic inhibitor BnIm | PDB:5VYY | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [34] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9QY or .9QY2 or .9QY3 or :39QY;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:91 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:106 or .A:107 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
2.940
ASN51
2.643
SER52
2.755
ALA55
2.565
LYS58
4.361
ILE91
4.599
ASP93
2.602
GLY95
4.396
ILE96
2.784
GLY97
3.363
MET98
2.208
|
|||||
| Ligand Name: Amp Phosphoramidate | Ligand Info | |||||
| Structure Description | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPPNP | PDB:6GR3 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [16] |
| 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 FVEK
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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 .AN2 or .AN22 or .AN23 or :3AN2;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: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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||||||
| Ligand Name: dimethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dihydroxybenzene-1,3-dicarboxylate | Ligand Info | |||||
| Structure Description | Structure of Hsp90 NTD with a GRP94-selective resorcinylic inhibitor. | PDB:6CEO | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [34] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D57 or .D572 or .D573 or :3D57;style chemicals stick;color identity;select .A:48 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:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Fluoro-8-[(6-Iodo-1,3-Benzodioxol-5-Yl)methyl]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-DZ8 | PDB:2H55 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [9] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DZ8 or .DZ82 or .DZ83 or :3DZ8;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31 | PDB:8AGI | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [35] |
| 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 E
|
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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 .M0U or .M0U2 or .M0U3 or :3M0U;style chemicals stick;color identity;select .A:48 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:102 or .A:106 or .A:107 or .A:132 or .A:133 or .A:134 or .A:135 or .A:138 or .A:150 or .A:152 or .A:154 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
3.768
ASN51
3.438
SER52
3.833
ASP54
3.686
ALA55
3.189
LYS58
3.479
ASP93
2.630
ILE96
3.497
GLY97
2.930
MET98
3.555
ASP102
3.488
ASN106
3.218
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)-adenine | Ligand Info | |||||
| Structure Description | Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H64 | PDB:2FWY | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| 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 PITLFVE |
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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 .H64 or .H642 or .H643 or :3H64;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:110 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride | Ligand Info | |||||
| Structure Description | Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6 | PDB:6U98 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [36] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDRIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVE |
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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 .Q2D or .Q2D2 or .Q2D3 or :3Q2D;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:110 or .A:111 or .A:113 or .A:114 or .A:134 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.583
ASN51
3.540
SER52
3.671
ALA55
3.242
ARG58
4.376
ASP93
1.983
ILE96
3.363
GLY97
2.947
MET98
3.376
LEU103
3.256
LEU107
2.703
ILE110
2.738
|
|||||
| Ligand Name: 3-[[3-[6-Amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]methyl]benzenesulfinic acid | Ligand Info | |||||
| Structure Description | Hsp90a NTD covalently bound to sulfonyl fluoride probe 1 at K58 | PDB:6U99 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [36] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q2J or .Q2J2 or .Q2J3 or :3Q2J;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:62 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:110 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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LEU48
4.531
ASN51
3.542
SER52
3.498
ALA55
3.284
LYS58
1.618
GLU62
4.923
ASP93
1.985
ILE96
3.144
GLY97
2.978
MET98
3.158
LEU103
3.184
|
|||||
| Ligand Name: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride | Ligand Info | |||||
| Structure Description | Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5 | PDB:6U9A | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [36] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDRIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVE |
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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 .Q2A or .Q2A2 or .Q2A3 or :3Q2A;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:54 or .A:55 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:106 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.710
ASN51
2.738
SER52
3.000
ASP54
4.816
ALA55
2.684
ASP93
2.027
GLY95
4.992
ILE96
2.769
GLY97
2.772
MET98
2.897
ASP102
2.556
LEU103
2.744
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Hydroxy-4-methoxybenzyl alcohol | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YEA | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2A9 or .2A92 or .2A93 or :32A9;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:138 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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| Ligand Name: 5-Methoxyresorcinol | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE5 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2A7 or .2A72 or .2A73 or :32A7;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:106 or .A:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl 3,5-dihydroxyphenylacetate | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE2 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [18] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XQI or .XQI2 or .XQI3 or :3XQI;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:107 or .A:109 or .A:138 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[2-(ethylamino)-2-oxoethyl]-2,4-dihydroxy-N-(4-methoxyphenyl)benzamide | Ligand Info | |||||
| Structure Description | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | PDB:5M4E | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [37] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7F9 or .7F92 or .7F93 or :37F9;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl vanillate | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE3 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [18] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VXX or .VXX2 or .VXX3 or :3VXX;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:109 or .A:138 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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| Ligand Name: [2,4-Bis(Oxidanyl)phenyl]-[(7~{s})-7-(Trifluoromethyl)-6,7-Dihydro-5~{h}-Pyrazolo[1,5-A]pyrimidin-4-Yl]methanone | Ligand Info | |||||
| Structure Description | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | PDB:5M4H | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [37] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7FX or .7FX2 or .7FX3 or :37FX;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-Methyl-1H-indazol-6-ol | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YEC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XQ0 or .XQ02 or .XQ03 or :3XQ0;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:107 or .A:109 or .A:138 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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| Ligand Name: N-(3-Methoxypropyl)-9h-Purin-6-Amine | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YEH | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2KU or .2KU2 or .2KU3 or :32KU;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:106 or .A:107 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| PDB Sequence |
HVETFAFQAE
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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2GA or .2GA2 or .2GA3 or :32GA;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:103 or .A:107 or .A:138 or .A:150 or .A:162 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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| Ligand Name: methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YEI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| PDB Sequence |
HVETFAFQAE
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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XQK or .XQK2 or .XQK3 or :3XQK;style chemicals stick;color identity;select .A:51 or .A:98 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE9 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [18] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2D4 or .2D42 or .2D43 or :32D4;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 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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| Ligand Name: 2',4'-Dihydroxypropiophenone | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2FY or .2FY2 or .2FY3 or :32FY;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:108 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE8 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [18] |
| PDB Sequence |
HVETFAFQAE
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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2D3 or .2D32 or .2D33 or :32D3;style chemicals stick;color identity;select .A:51 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1H-Indazol-6-ol | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YEB | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2K4 or .2K42 or .2K43 or :32K4;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:107 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-Aminobenzamide | Ligand Info | |||||
| Structure Description | HSP90 inhibitors and drugs from fragment and virtual screening | PDB:2YE6 | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [18] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2AE or .2AE2 or .2AE3 or :32AE;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:107 or .A:109 or .A:138 or .A:150 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol | PDB:3K97 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [38] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4CD or .4CD2 or .4CD3 or :34CD;style chemicals stick;color identity;select .A:48 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:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Valerjesomycin | Ligand Info | |||||
| Structure Description | Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid | PDB:4JQL | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [39] |
| 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 .VJ6 or .VJ62 or .VJ63 or :3VJ6;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:54 or .A:55 or .A:58 or .A:93 or .A:96 or .A:98 or .A:102 or .A:106 or .A:107 or .A:112 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:150 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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LEU48
4.244
ASN51
2.781
SER52
3.638
ASP54
2.898
ALA55
3.442
LYS58
2.754
ASP93
2.747
ILE96
3.616
MET98
3.892
ASP102
3.492
ASN106
3.138
|
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| Ligand Name: 1,3-Dihydroisoindol-2-Yl-(6-Hydroxy-3,3-Dimethyl-1,2-Dihydroindol-5-Yl)methanone | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XJJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DVQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVEK |
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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 .L81 or .L812 or .L813 or :3L81;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)-6-(1-Methylethyl)benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Structure of HSP90 with an inhibitor bound | PDB:2XAB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VHD or .VHD2 or .VHD3 or :3VHD;style chemicals stick;color identity;select .A:48 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:107 or .A:109 or .A:138 or .A:150 or .A:152 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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| Ligand Name: 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Structure of HSP90 bound with a novel fragment | PDB:3FT5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [40] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .MO8 or .MO82 or .MO83 or :3MO8;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl 5-furan-2-yl-3-methyl-1h-pyrazole-4-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of Hsp90 with fragment 37-D04 | PDB:3HYY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [41] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .37D or .37D2 or .37D3 or :337D;style chemicals stick;color identity;select .A:51 or .A:98 or .A:103 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[4-(5-furan-2-yl-3-methyl-1h-pyrazol-4-yl)butyl]-n-methyl-7h-purin-6-amine | Ligand Info | |||||
| Structure Description | Crystal structure of Hsp90 with fragment Z064 | PDB:3HZ5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [42] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z64 or .Z642 or .Z643 or :3Z64;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.841
ASN51
3.469
SER52
3.975
ALA55
3.207
ASP93
2.738
ILE96
4.187
GLY97
3.739
MET98
3.472
LEU103
3.590
LEU107
3.686
GLY108
4.723
|
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| Ligand Name: 4-(Pyridin-3-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XDK | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [43] |
| 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 FVEKE
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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 .XDK or .XDK2 or .XDK3 or :3XDK;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:138 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethamivan | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XDL | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [43] |
| 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 PITLFVEK |
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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 .2DL or .2DL2 or .2DL3 or :32DL;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:108 or .A:109 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime | Ligand Info | |||||
| Structure Description | Structure of HSP90 bound with a noval fragment. | PDB:3FT8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [40] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 EPMGRGTKVI187 LHLKEDQTEY197 LEERRIKEIV207 KKHSQFIGYP217 ITLFVE |
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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 .MOJ or .MOJ2 or .MOJ3 or :3MOJ;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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LEU48
4.937
ASN51
3.718
SER52
3.918
ALA55
3.523
LYS58
4.924
ASP93
2.787
ILE96
3.551
GLY97
3.182
MET98
3.643
ASP102
4.397
LEU103
3.716
|
|||||
| Ligand Name: 4-Chloro-6-[2,4-dichloro-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XHR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [43] |
| 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 PITLFVEK |
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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 .C0P or .C0P2 or .C0P3 or :3C0P;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:110 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XJG | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [11] |
| 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 .XJG or .XJG2 or .XJG3 or :3XJG;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:54 or .A:55 or .A:58 or .A:91 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:138 or .A:150 or .A:152 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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| Ligand Name: (3-Tert-butyl-4-hydroxyphenyl)morpholin-4-YL-methanone | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XHT | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [43] |
| 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 .C0Y or .C0Y2 or .C0Y3 or :3C0Y;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XHX | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [43] |
| 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 FVEK
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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 .T5M or .T5M2 or .T5M3 or :3T5M;style chemicals stick;color identity;select .A:48 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:138 or .A:150 or .A:152 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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| Ligand Name: 1-(2,4-Dihydroxy-5-Propylphenyl)-1,3-Dihydro-2h-Benzimidazol-2-One | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS302 | PDB:4YKR | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [44] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4EP or .4EP2 or .4EP3 or :34EP;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:109 or .A:138 or .A:150 or .A:152 or .A:183 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-(2-Chlorophenyl)-1,3,5-triazine-2,4-diamine | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS311 | PDB:4YKU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [45] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ER or .4ER2 or .4ER3 or :34ER;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:109 or .A:135 or .A:138 or .A:139 or .A:150 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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| Ligand Name: 2,4,4'-Trihydroxybenzophenone | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS319 | PDB:4YKY | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [46] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4EU or .4EU2 or .4EU3 or :34EU;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (5-Chloro-2-Hydroxyphenyl)(4-Hydroxyphenyl)methanone | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS318 | PDB:4YKX | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [47] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4ET or .4ET2 or .4ET3 or :34ET;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:152 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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| Ligand Name: (2,4-Dihydroxyphenyl)(3-Hydroxyphenyl)methanone | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS320 | PDB:4YKZ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [48] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4EV or .4EV2 or .4EV3 or :34EV;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(5-chloro-2,4-dihydroxyphenyl)-6-[[[dihydroxy(pyridin-3-yl)-lambda4-sulfanyl]amino]methyl]-1H-benzimidazol-2-one | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS307 | PDB:4YKT | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [49] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4EQ or .4EQ2 or .4EQ3 or :34EQ;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:110 or .A:138 or .A:152 or .A:183 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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| Ligand Name: 4-(2-Chloro-4-Nitrophenyl)-6-Methylpyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS312 | PDB:4YKW | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [50] |
| 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 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 .4ES or .4ES2 or .4ES3 or :34ES;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(5-Ethyl-2,4-Dihydroxyphenyl)-1,3-Dihydro-2h-Benzimidazol-2-One | Ligand Info | |||||
| Structure Description | Heat Shock Protein 90 Bound to CS301 | PDB:4YKQ | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [51] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4EO or .4EO2 or .4EO3 or :34EO;style chemicals stick;color identity;select .A:48 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:107 or .A:109 or .A:138 or .A:150 or .A:152 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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| Ligand Name: 5-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol | Ligand Info | |||||
| Structure Description | Cryogenic Human Hsp90a-NTD bound to EC144 | PDB:7S9H | ||||
| Method | X-ray diffraction | Resolution | 1.45 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7PP or .7PP2 or .7PP3 or :37PP;style chemicals stick;color identity;select .A:22 or .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:99 or .A:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:152 or .A:154 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE22
3.957
LEU48
4.487
ASN51
2.703
SER52
2.619
ALA55
2.780
LYS58
2.398
ASP93
1.994
ILE96
2.804
GLY97
3.105
MET98
2.298
THR99
4.606
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-Methyladenine | Ligand Info | |||||
| Structure Description | Room-temperature Human Hsp90a-NTD bound to N6M | PDB:7S99 | ||||
| Method | X-ray diffraction | Resolution | 1.52 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6M or .N6M2 or .N6M3 or :3N6M;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:108 or .A:109 or .A:138 or .A:150 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(Trans-4-Hydroxycyclohexyl)amino]-4-[5-(4-Phenyl-1h-Imidazol-1-Yl)isoquinolin-1-Yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Hsp90-alpha N-terminal domain in complex with 2-(4-Hydroxy-cyclohexylamino)-4-[5-(4-phenyl-imidazol-1-yl)-isoquinolin-1-yl]-benzamide | PDB:3WQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [52] |
| 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 R
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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 .YUK or .YUK2 or .YUK3 or :3YUK;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 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:103 or .A:104 or .A:105 or .A:107 or .A:108 or .A:111 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE22
3.703
GLN23
3.486
ILE26
3.721
ASN51
4.022
SER52
3.649
ASP54
4.382
ALA55
3.285
LYS58
2.862
ASP93
2.648
ILE96
3.843
GLY97
4.648
MET98
3.691
LEU103
3.386
|
|||||
| Ligand Name: 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide | PDB:5ZR3 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [53] |
| 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 VE
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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 .9J0 or .9J02 or .9J03 or :39J0;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 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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PHE22
3.448
ILE26
3.963
ASN51
3.765
SER52
3.832
ALA55
3.210
ASP93
2.776
MET98
3.586
LEU103
3.341
ILE104
3.202
LEU107
3.994
GLY108
3.348
|
|||||
| Ligand Name: 8-(2-Chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6EL5 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [54] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU1 or .PU12 or .PU13 or :3PU1;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-{[4-(2-Chloro-4,5-Dimethoxyphenyl)-5-Cyano-7h-Pyrrolo[2,3-D]pyrimidin-2-Yl]sulfanyl}-N,N-Dimethylacetamide | Ligand Info | |||||
| Structure Description | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | PDB:4FCR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [55] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIASGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .0TM or .0TM2 or .0TM3 or :30TM;style chemicals stick;color identity;select .A:48 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:135 or .A:138 or .A:139 or .A:150 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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| Ligand Name: 1-Chloro-4-methylphthalazine | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XDU | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [43] |
| 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 PITLFVEK |
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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 .MT0 or .MT02 or .MT03 or :3MT0;style chemicals stick;color identity;select .A:51 or .A:98 or .A:103 or .A:107 or .A:108 or .A:111 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Aminopyrimidine | Ligand Info | |||||
| Structure Description | Structure of HSP90 with small molecule inhibitor bound | PDB:2XDU | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [43] |
| 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 PITLFVEK |
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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 .LGA or .LGA2 or .LGA3 or :3LGA;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Chloro-6-(4-piperazin-1-YL-1H-pyrazol-5-YL)benzene-1,3-diol | Ligand Info | |||||
| Structure Description | HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL | PDB:2CCS | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [56] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYETLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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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 .4BH or .4BH2 or .4BH3 or :34BH;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (7s)-2-Amino-4-Methyl-7-Phenyl-7,8-Dihydroquinazolin-5(6h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | PDB:4W7T | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| 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 PITLFVE |
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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 .3JC or .3JC2 or .3JC3 or :33JC;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:135 or .A:136 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
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||||||
| Ligand Name: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6ELO | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .BAW or .BAW2 or .BAW3 or :3BAW;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[2-(2-Chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6ELP | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .BA8 or .BA82 or .BA83 or :3BA8;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:139 or .A:150 or .A:162 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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||||||
| Ligand Name: 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6EYB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .C3Z or .C3Z2 or .C3Z3 or :3C3Z;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:138 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Methyl-6-(methylthio)-1,3,5-triazin-2-amine | Ligand Info | |||||
| Structure Description | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | PDB:2WI3 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [19] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZ3 or .ZZ32 or .ZZ33 or :3ZZ3;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:107 or .A:109 or .A:138 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-Dimethylaminopurine | Ligand Info | |||||
| Structure Description | Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | PDB:4FCP | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [55] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .42C or .42C2 or .42C3 or :342C;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-(2,5-Dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine | PDB:1UYG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU2 or .PU22 or .PU23 or :3PU2;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-(2-Chloro-3,4,5-trimethoxy-benzyl)-9-pent-4-ylnyl-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-9-pent-4-ylnyl-9H-purin-6-ylamine | PDB:1UYE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU9 or .PU92 or .PU93 or :3PU9;style chemicals stick;color identity;select .A:22 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-Butyl-8-(2,5-dimethoxy-benzyl)-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-9H-purin-6-ylamine | PDB:1UYC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU7 or .PU72 or .PU73 or :3PU7;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(2-Amino-6-methyl-benzothiazol-5-yl)-acetamide | Ligand Info | |||||
| Structure Description | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | PDB:5FND | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [57] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IQ5 or .IQ52 or .IQ53 or :3IQ5;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:107 or .A:108 or .A:109 or .A:154 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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| Ligand Name: N-[(4-chlorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6EY9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [54] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .C4N or .C4N2 or .C4N3 or :3C4N;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:106 or .A:107 or .A:135 or .A:138 or .A:150 or .A:152 or .A:162 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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| Ligand Name: 4-[5-[2-Aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6F1N | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [54] |
| 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 GYPITLFVE |
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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 .C8W or .C8W2 or .C8W3 or :3C8W;style chemicals stick;color identity;select .A:48 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:102 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
3.890
ASN51
3.076
SER52
3.580
ASP54
4.363
ALA55
3.545
LYS58
3.866
ASP93
2.759
ILE96
3.389
GLY97
2.982
MET98
3.475
ASP102
4.085
|
|||||
| Ligand Name: 3,6-Diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | PDB:2WI5 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [19] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZ5 or .ZZ52 or .ZZ53 or :3ZZ5;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:154 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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LEU48
3.723
ASN51
2.708
SER52
3.984
ALA55
3.753
LYS58
4.326
ASP93
3.108
ILE96
3.000
GLY97
2.904
MET98
3.342
ASP102
4.185
ASN106
3.983
LEU107
2.962
|
|||||
| Ligand Name: 4-[(E)-N-Oxidanyl-C-Pyridin-3-Yl-Carbonimidoyl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | PDB:5FNF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [57] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TQL or .TQL2 or .TQL3 or :3TQL;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(1,3-benzodioxol-5-yl)-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-2H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6EYA | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [54] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 AKSGTKAFME120 ALQAGADISM 130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF170 TVRTDTGEPM 180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL220 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 .C4K or .C4K2 or .C4K3 or :3C4K;style chemicals stick;color identity;select .A:48 or .A:50 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:102 or .A:103 or .A:106 or .A:138 or .A:150 or .A:152 or .A:162 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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| Ligand Name: 4-(2,4-Dimethylphenyl)-2-(Methylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | PDB:4FCQ | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [55] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2N6 or .2N62 or .2N63 or :32N6;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:109 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-benzyl-N-[(4-chlorophenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6EY8 | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .C4T or .C4T2 or .C4T3 or :3C4T;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:135 or .A:138 or .A:150 or .A:152 or .A:162 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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| Ligand Name: 2-Amino-4-(2,4-Dichlorophenyl)-N-Ethylthieno[2,3-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | PDB:2WI6 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [19] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZ6 or .ZZ62 or .ZZ63 or :3ZZ6;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:138 or .A:139 or .A:150 or .A:154 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-Chloro-4-N-[(4-Methylphenyl)methyl]pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | PDB:5FNC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [57] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IEE or .IEE2 or .IEE3 or :3IEE;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 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
|
||||||
| Ligand Name: 8-(2,5-Dimethoxy-benzyl)-2-fluoro-9-pent-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9-pent-9H-purin-6-ylamine | PDB:1UYI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| PDB Sequence |
HVETFAFQAE
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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PUZ or .PUZ2 or .PUZ3 or :3PUZ;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:106 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9H-purin-6-ylamine | PDB:1UYK | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PUX or .PUX2 or .PUX3 or :3PUX;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine | PDB:1UYH | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU0 or .PU02 or .PU03 or :3PU0;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 9-Butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine | Ligand Info | |||||
| Structure Description | Human Hsp90-alpha with 9-Butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine | PDB:1UYD | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PU8 or .PU82 or .PU83 or :3PU8;style chemicals stick;color identity;select .A:22 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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PHE22
4.787
LEU48
4.973
ASN51
3.276
SER52
3.688
ALA55
3.278
ASP93
2.854
ILE96
4.621
GLY97
4.235
MET98
3.436
LEU103
3.129
LEU107
3.689
|
|||||
| Ligand Name: 5-(5-Chloro-2,4-dihydroxyphenyl)-N-ethyl-4-piperazin-1-YL-1H-pyrazole-3-carboxamide | Ligand Info | |||||
| Structure Description | HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE | PDB:2CCT | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [56] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYETLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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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 .2E1 or .2E12 or .2E13 or :32E1;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:108 or .A:109 or .A:138 or .A:152 or .A:154 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-(2,4-Dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | PDB:2WI4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [19] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZ4 or .ZZ42 or .ZZ43 or :3ZZ4;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-amino-4-(2,4-dichloro-5-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide | Ligand Info | |||||
| Structure Description | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | PDB:2WI7 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [19] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2KL or .2KL2 or .2KL3 or :32KL;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:107 or .A:110 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:154 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-YL}-1H-pyrazol-5-YL)benzene-1,3-diol | Ligand Info | |||||
| Structure Description | HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL | PDB:2CCU | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [56] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYETLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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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 .2D9 or .2D92 or .2D93 or :32D9;style chemicals stick;color identity;select .A:48 or .A:50 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:107 or .A:108 or .A:109 or .A:132 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-(Aminosulfonyl)benzyl]-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone | PDB:2BYI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [58] |
| 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 FVEKE
|
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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 .2DD or .2DD2 or .2DD3 or :32DD;style chemicals stick;color identity;select .A:48 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:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.127
ASN51
3.186
SER52
3.704
ASP54
3.324
ALA55
3.174
LYS58
3.457
ASP93
2.569
ILE96
3.663
GLY97
2.886
MET98
3.609
ASN106
3.200
|
|||||
| Ligand Name: 2,5-Dichloro-N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Structure-based Discovery of a New Class of Hsp90 Inhibitors | PDB:2BZ5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [59] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AB4 or .AB42 or .AB43 or :3AB4;style chemicals stick;color identity;select .A:48 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:135 or .A:138 or .A:152 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(4-Acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone | PDB:2BYH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [58] |
| 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 FVEKE
|
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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 .2D7 or .2D72 or .2D73 or :32D7;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-Fluoro-6-[(3s)-Tetrahydrofuran-3-Ylamino]-4-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | PDB:4NH8 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [20] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2LC or .2LC2 or .2LC3 or :32LC;style chemicals stick;color identity;select .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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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ASN51
3.785
SER52
3.816
ASP54
4.011
ALA55
3.317
LYS58
3.381
ASP93
2.928
ILE96
3.729
GLY97
4.250
MET98
3.696
ASP102
4.099
LEU103
3.939
|
|||||
| Ligand Name: (6s)-2-Chloro-8,11,11-Trimethyl-9-Oxo-6-Propyl-6,7,9,10,11,12-Hexahydroindolo[2,1-D][1,5]benzoxazepine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | PDB:4XIR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [60] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .40X or .40X2 or .40X3 or :340X;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN51
3.906
SER52
3.878
ALA55
3.388
LYS58
3.623
ASP93
2.910
GLY97
4.814
MET98
3.680
ASP102
4.044
LEU103
3.986
LEU107
3.495
GLY108
4.292
|
|||||
| Ligand Name: 4-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | PDB:4XIP | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [60] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .40W or .40W2 or .40W3 or :340W;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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||||||
| Ligand Name: 2,7,7-Trimethyl-9-[1-Oxo-8-(Propan-2-Ylamino)-1,2,3,4-Tetrahydroisoquinolin-6-Yl]-1,2,3,4,6,7,8,9-Octahydro-5h-Beta-Carbolin-5-One | Ligand Info | |||||
| Structure Description | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | PDB:4O05 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [61] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Q9 or .2Q92 or .2Q93 or :32Q9;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU48
4.421
ASN51
3.725
SER52
3.579
ALA55
3.115
LYS58
3.739
ASP93
2.859
ILE96
3.618
GLY97
3.638
MET98
3.717
ASP102
4.267
LEU103
3.980
|
|||||
| Ligand Name: 4-(2,7,7-Trimethyl-5-Oxo-1,2,3,4,5,6,7,8-Octahydro-9h-Beta-Carbolin-9-Yl)benzamide | Ligand Info | |||||
| Structure Description | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | PDB:4O04 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [61] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Q8 or .2Q82 or .2Q83 or :32Q8;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8,11,11-Trimethyl-9-Oxo-6,7,9,10,11,12-Hexahydroindolo[2,1-D][1,5]benzoxazepine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | PDB:4XIQ | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [60] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .40Y or .40Y2 or .40Y3 or :340Y;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2,7,7-Trimethyl-9-[8-(2-Methylpropyl)-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl]-1,2,3,4,6,7,8,9-Octahydro-5h-Beta-Carbolin-5-One | Ligand Info | |||||
| Structure Description | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | PDB:4O07 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [61] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FGH or .FGH2 or .FGH3 or :3FGH;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 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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LEU48
4.488
ASN51
3.617
SER52
3.538
ASP54
3.884
ALA55
3.230
LYS58
4.310
ASP93
2.901
ILE96
4.014
GLY97
4.536
MET98
3.671
ASP102
4.314
LEU103
3.992
|
|||||
| Ligand Name: 2-Chloro-5-(Furan-2-Ylmethyl)-8,11,11-Trimethyl-9-Oxo-6,7,9,10,11,12-Hexahydro-5h-Indolo[1,2-A][1,5]benzodiazepine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | PDB:4XIT | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [60] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .40Z or .40Z2 or .40Z3 or :340Z;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-Cyclopentyl-6-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)-3,4-Dihydroisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | PDB:4O0B | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [61] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2QA or .2QA2 or .2QA3 or :32QA;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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LEU48
4.416
ASN51
3.646
SER52
3.652
ASP54
4.030
ALA55
3.168
LYS58
4.108
ASP93
2.943
ILE96
3.917
GLY97
4.545
MET98
3.757
ASP102
4.227
LEU103
3.953
|
|||||
| Ligand Name: 8-(2-Methylpropyl)-6-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)-3,4-Dihydroisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease | PDB:4O09 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [61] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2R6 or .2R62 or .2R63 or :32R6;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.485
ASN51
3.563
SER52
3.622
ASP54
3.822
ALA55
3.199
LYS58
4.739
ASP93
2.948
ILE96
4.368
GLY97
4.670
MET98
3.759
ASP102
4.193
LEU103
3.954
|
|||||
| Ligand Name: (4-Hydroxyphenyl)(morpholino)methanone | Ligand Info | |||||
| Structure Description | Hsp90-alpha ATPase domain in complex with (4-Hydroxyphenyl)morpholin-4-yl methanone | PDB:4EGH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [21] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OY or .0OY2 or .0OY3 or :30OY;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:152 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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| Ligand Name: 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90 | PDB:3D0B | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [62] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SNX or .SNX2 or .SNX3 or :3SNX;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.833
ASN51
3.815
SER52
3.677
ASP54
4.143
ALA55
3.253
LYS58
3.806
ASP93
2.837
ILE96
3.982
GLY97
4.580
MET98
3.446
LEU103
3.658
|
|||||
| Ligand Name: 2-[(3,4,5-Trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Benzamide SNX-1321 bound to Hsp90 | PDB:3MNR | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [63] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SD1 or .SD12 or .SD13 or :3SD1;style chemicals stick;color identity;select .P:51 or .P:52 or .P:54 or .P:55 or .P:58 or .P:93 or .P:96 or .P:97 or .P:98 or .P:102 or .P:103 or .P:107 or .P:108 or .P:111 or .P:135 or .P:138 or .P:139 or .P:150 or .P:154 or .P:162 or .P:184 or .P:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN51
3.661
SER52
3.735
ASP54
3.776
ALA55
3.310
LYS58
2.896
ASP93
2.815
ILE96
3.769
GLY97
3.439
MET98
3.657
ASP102
3.261
LEU103
3.819
|
|||||
| Ligand Name: 4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol | PDB:3K99 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [38] |
| 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 TLFVEKEL
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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 .PFT or .PFT2 or .PFT3 or :3PFT;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (1r)-2-[(5-Chloro-2,4-Dihydroxyphenyl)carbonyl]-N-Ethyl-2,3-Dihydro-1h-Isoindole-1-Carboxamide | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide | PDB:3K98 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [38] |
| PDB Sequence |
DQPMEEEEVE
18 TFAFQAEIAQ28 LMSLIINTFY38 SNKEIFLREL48 ISNSSDALDK58 IRYESLTDPS 68 KLDSGKELHI78 NLIPNKQDRT88 LTIVDTGIGM98 TKADLINNLG108 TIAKSGTKAF 118 MEAADISMIG132 QFGVGFYSAY142 LVAEKVTVIT152 KHNDDEQYAW162 ESSAGGSFTV 172 RTDTGEPMGR182 GTKVILHLKE192 DQTEYLEERR202 IKEIVKKHSQ212 FIGYPITLFV 222 EKELE
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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 .1RC or .1RC2 or .1RC3 or :31RC;style chemicals stick;color identity;select .A:48 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:138 or .A:152 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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| Ligand Name: N-Benzyl-6-[(3-Endo)-3-{[(3-Methoxy-2-Methylphenyl)carbonyl]amino}-8-Azabicyclo[3.2.1]oct-8-Yl]pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Complex of HSP90 ATPase domain with tropane derived inhibitors | PDB:4AWQ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [14] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQDIS 129 MIGQFGVGFY139 SAYLVAEKVT149 VITKHNDDEQ159 YAWESSAGGS169 FTVRTDTGEP 179 MGRGTKVILH189 LKEDQTEYLE199 ERRIKEIVKK209 HSQFIGYPIT219 LFVE |
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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 .592 or .5922 or .5923 or :3592;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:110 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
3.522
PHE22
3.587
GLN23
2.886
ILE26
4.369
ASN51
3.550
SER52
3.785
ALA55
3.832
ASP93
3.111
MET98
3.667
ASP102
3.845
LEU103
3.061
ILE104
2.896
|
|||||
| Ligand Name: 5-(3,5-Dimethoxybenzyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [64] |
| 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 PITLFVE |
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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 .6LV or .6LV2 or .6LV3 or :36LV;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: N-{(3-Endo)-8-[5-(Benzylcarbamoyl)pyridin-2-Yl]-8-Azabicyclo[3.2.1]oct-3-Yl}-2,5-Dimethylbenzene-1,4-Dicarboxamide | Ligand Info | |||||
| Structure Description | Complex of HSP90 ATPase domain with tropane derived inhibitors | PDB:4AWP | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [14] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQDIS 129 MIGQFGVGFY139 SAYLVAEKVT149 VITKHNDDEQ159 YAWESSAGGS169 FTVRTDTGEP 179 MGRGTKVILH189 LKEDQTEYLE199 ERRIKEIVKK209 HSQFIGYPIT219 LFVE |
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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 .99A or .99A2 or .99A3 or :399A;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:26 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:110 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
3.449
PHE22
3.489
GLN23
2.900
ILE26
4.377
LEU48
4.899
ASN51
3.346
SER52
3.682
ALA55
3.120
ASP93
2.761
GLY97
4.831
MET98
3.360
ASP102
3.839
LEU103
3.056
|
|||||
| Ligand Name: 2-{[(2z)-5-(1,3-Benzodioxol-5-Ylmethyl)-8-Fluoro-2-Imino-2,3-Dihydro[1,2,4]triazolo[1,5-C]quinazolin-10-Yl]amino}ethanol | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWT | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [64] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IK9 or .IK92 or .IK93 or :3IK9;style chemicals stick;color identity;select .A:22 or .A:51 or .A:58 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 5-(3,4-Dichloro-Phenoxy)-Benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | structure of HSP90 with an inhibitor bound | PDB:4BQG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [65] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .50Q or .50Q2 or .50Q3 or :350Q;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWP | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [64] |
| 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 PITLFVE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TV2 or .TV22 or .TV23 or :3TV2;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: 2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazoline-8-Sulfonamide | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWQ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [64] |
| 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 PITLFVE |
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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 .W2D or .W2D2 or .W2D3 or :3W2D;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:99 or .A:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:154 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(1,3-Benzodioxol-5-Ylmethyl)-10-Fluoro[1,2,4]triazolo[1,5-C]quinazolin-2-Amine | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [64] |
| 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 PITLFVE |
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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 .HAJ or .HAJ2 or .HAJ3 or :3HAJ;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: 5-Propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [64] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H05 or .H052 or .H053 or :3H05;style chemicals stick;color identity;select .A:51 or .A:98 or .A:103 or .A:107 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[2,4-Dihydroxy-6-(4-Nitrophenoxy)phenyl]-N-Ethyl-1,2-Oxazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | structure of HSP90 with an inhibitor bound | PDB:4BQJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [65] |
| 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 .XKL or .XKL2 or .XKL3 or :3XKL;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:152 or .A:154 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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LEU48
3.664
ASN51
3.385
SER52
4.001
ALA55
3.308
LYS58
3.110
ASP93
2.748
ILE96
3.287
GLY97
3.047
MET98
3.444
ASP102
3.482
ASN106
3.652
|
|||||
| Ligand Name: 2-{[2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-8-Yl]amino}ethanol | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [64] |
| 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 PITLFVE |
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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 .G3R or .G3R2 or .G3R3 or :3G3R;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:106 or .A:107 or .A:110 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(2-Amino-[1,2,4]triazolo[1,5-C]quinazolin-5-Ylmethyl)-Benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | PDB:4CWO | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [64] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T62 or .T622 or .T623 or :3T62;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:103 or .A:107 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: 4-{[4-Amino-6-(5-Chloro-1h,3h-Benzo[de]isochromen-6-Yl)-1,3,5-Triazin-2-Yl]sulfanyl}butanamide | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor | PDB:3WHA | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [66] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WHA or .WHA2 or .WHA3 or :3WHA;style chemicals stick;color identity;select .A:48 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:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 22-Methyl-13,18-Dioxa-7-Thia-3,5-Diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-Nonaen-4-Amine | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | PDB:3VHA | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [67] |
| 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 FVEKE
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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 .VHA or .VHA2 or .VHA3 or :3VHA;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:112 or .A:138 or .A:150 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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| Ligand Name: 4-Chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | PDB:2YI7 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [68] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BZ8 or .BZ82 or .BZ83 or :3BZ8;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Amino-20,22-Dimethyl-13-Oxa-7-Thia-3,5,17-Triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-Nonaen-18-One | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | PDB:3VHC | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [67] |
| 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 LFVEKE
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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 .VHC or .VHC2 or .VHC3 or :3VHC;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:106 or .A:107 or .A:112 or .A:135 or .A:138 or .A:139 or .A:150 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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| Ligand Name: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile | Ligand Info | |||||
| Structure Description | HSP90 WITH indole derivative | PDB:5LO5 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .70M or .70M2 or .70M3 or :370M;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:26 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA21
4.290
PHE22
3.543
GLN23
3.019
ILE26
3.750
LEU48
3.830
ASN51
3.338
SER52
3.700
ALA55
3.183
ASP93
2.577
ILE96
3.997
GLY97
3.702
MET98
3.556
|
|||||
| Ligand Name: 5-(5-Chloro-2,4-Dihydroxyphenyl)-N-Ethyl-4-[4-(Morpholin-4-Ylmethyl)phenyl]isoxazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-Domain in complex with Resorcinol derivative | PDB:5NYI | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [69] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMTLIIN35 TFYTNKEIFL45 RELITNTTDA55 LDKIRYETLT65 DPTKLDTGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKTGT115 KAFMEALQAG 125 ADITMIGQFG135 VGFYTAYLVA145 EKVTVITKHN155 DDEQYAWETT165 AGGTFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHTQFIG215 YPITLFVEE |
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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 .2EQ or .2EQ2 or .2EQ3 or :32EQ;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:154 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(2-Chlorophenyl)-6-(Methylsulfanyl)-1,3,5-Triazin-2-Amine | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with an inhibitor Ro4919127 | PDB:3B27 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [23] |
| 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 .B2T or .B2T2 or .B2T3 or :3B2T;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:138 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Amino-18,20-Dimethyl-7-Thia-3,5,11,15-Tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-Hexaene-10,16-Dione | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 | PDB:3VHD | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [67] |
| 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 .VHE or .VHE2 or .VHE3 or :3VHE;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:135 or .A:138 or .A:139 or .A:150 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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| Ligand Name: 3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide | Ligand Info | |||||
| Structure Description | HSP90 WITH indazole derivative | PDB:5LNZ | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [70] |
| 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 PITLFVE |
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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 .70Z or .70Z2 or .70Z3 or :370Z;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-Hydroxyphenyl)-1h-Indazol-6-Ol | Ligand Info | |||||
| Structure Description | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol | PDB:4EEH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [71] |
| 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 PITLFVE |
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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 .HH6 or .HH62 or .HH63 or :3HH6;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:107 or .A:108 or .A:138 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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| Ligand Name: 4-Chloro-6-[5-(4-Methoxyphenyl)-1,2,3-Thiadiazol-4-Yl]benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | PDB:2YI0 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [68] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YI0 or .YI02 or .YI03 or :3YI0;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | Ligand Info | |||||
| Structure Description | Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | PDB:5OCI | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [70] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLNLI110 AKSGTKAFME120 ALQAGADISM 130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF170 TVRTDTGEPM 180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL220 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 .9R8 or .9R82 or .9R83 or :39R8;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:135 or .A:136 or .A:138 or .A:150 or .A:152 or .A:162 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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| Ligand Name: 6-hydroxy-N-methyl-N-(4-morpholin-4-ylphenyl)-3-(pyrrolidine-1-carbonyl)-1H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | PDB:5NYH | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [70] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9EK or .9EK2 or .9EK3 or :39EK;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:135 or .A:138 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(Ethylsulfanyl)-6-Methyl-1,3,5-Triazin-2-Amine | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with an aminotriazine fragment molecule | PDB:3B24 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [23] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B2J or .B2J2 or .B2J3 or :3B2J;style chemicals stick;color identity;select .A:48 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:107 or .A:109 or .A:138 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Methyl-6-(Toluene-4-Sulfonyl)-Pyrimidin-2-Ylamine | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with an inhibitor CH4675194 | PDB:3B25 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [23] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B2K or .B2K2 or .B2K3 or :3B2K;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:138 or .A:150 or .A:162 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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| Ligand Name: 4-[5-(4-Ethoxyphenyl)-1,2,3-Thiadiazol-4-Yl]-6-Ethylbenzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | PDB:2YI6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [68] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6QM or .6QM2 or .6QM3 or :36QM;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:150 or .A:152 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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| Ligand Name: 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | PDB:5ODX | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [70] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9RZ or .9RZ2 or .9RZ3 or :39RZ;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | Ligand Info | |||||
| Structure Description | HSP90 WITH indazole derivative | PDB:5LNY | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [70] |
| 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 PITLFVE |
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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 .70K or .70K2 or .70K3 or :370K;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 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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| Ligand Name: N-Benzyl-6-Hydroxy-N-Methyl-3-(3-Methylbenzyl)-1h-Indazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide | PDB:4EFU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [71] |
| 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 PITLFVE |
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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 .EFU or .EFU2 or .EFU3 or :3EFU;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:138 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [2-Azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Ligand Info | |||||
| Structure Description | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | PDB:5OD7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [70] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H0T or .H0T2 or .H0T3 or :3H0T;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:110 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 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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LEU48
4.908
ASN51
3.108
SER52
3.518
ASP54
2.991
ALA55
3.108
LYS58
4.153
ASP93
2.846
ILE96
3.354
GLY97
3.750
MET98
3.661
ASP102
3.725
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| Ligand Name: 4-(1h,3h-Benzo[de]isochromen-6-Yl)-6-Methylpyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Hsp90 alpha N-terminal domain in complex with an inhibitor Ro1127850 | PDB:3B26 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [23] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B2L or .B2L2 or .B2L3 or :3B2L;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:135 or .A:136 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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| Ligand Name: (2r)-3-Cyclohexyl-2-(6-Hydroxy-1h-Indazol-3-Yl)propanenitrile | Ligand Info | |||||
| Structure Description | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile | PDB:4EFT | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [71] |
| 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 PITLFVE |
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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 .EFT or .EFT2 or .EFT3 or :3EFT;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:98 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: [2-Azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Ligand Info | |||||
| Structure Description | HSP90 WITH indazole derivative | PDB:5LO0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [70] |
| 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 PITLFVE |
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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 .70N or .70N2 or .70N3 or :370N;style chemicals stick;color identity;select .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:102 or .A:103 or .A:106 or .A:107 or .A:110 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide | Ligand Info | |||||
| Structure Description | HSP90 WITH indazole derivative | PDB:5LO6 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .70O or .70O2 or .70O3 or :370O;style chemicals stick;color identity;select .A:48 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:103 or .A:106 or .A:107 or .A:132 or .A:135 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 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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LEU48
3.872
ASN51
3.124
SER52
3.812
ASP54
3.468
ALA55
3.250
LYS58
4.448
ASP93
2.693
ILE96
3.722
GLY97
3.436
MET98
3.603
LEU103
3.845
|
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| Ligand Name: 4-[2-(2-Chlorophenyl)pyrazol-3-yl]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations | PDB:6FCJ | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [72] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D4W or .D4W2 or .D4W3 or :3D4W;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Chloro-6-[5-(3,4-dimethoxyphenyl)-1,2,3-thiadiazol-4-YL]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | PDB:2YI5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [68] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIGTKAF118 MEALQAGADI 128 SMIGQFGVGF138 YSAYLVAEKV148 TVITKHNDDE158 QYAWESSAGG168 SFTVRTDTGE 178 PMGRGTKVIL188 HLKEDQTEYL198 EERRIKEIVK208 KHSQFIGYPI218 TLFVEKE |
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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 .YI5 or .YI52 or .YI53 or :3YI5;style chemicals stick;color identity;select .A:48 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:138 or .A:152 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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| Ligand Name: 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide | Ligand Info | |||||
| Structure Description | HSP90 WITH indazole derivative | PDB:5LO1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [70] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTK74 ELHINLIPNK 84 QDRTLTIVDT94 GIGMTKADLI104 NNLGTIAKSG114 TKAFMEASMI131 GQFGVGFYSA 141 YLVAEKVTVI151 TKHNDDEQYA161 WESSAGGSFT171 VRTDTGEPMG181 RGTKVILHLK 191 EDQTEYLEER201 RIKEIVKKHS211 QFIGYPITLF221 VE
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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 .70L or .70L2 or .70L3 or :370L;style chemicals stick;color identity;select .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:102 or .A:103 or .A:106 or .A:107 or .A:110 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7 | PDB:5XRD | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [73] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ZC or .9ZC2 or .9ZC3 or :39ZC;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:150 or .A:152 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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| Ligand Name: 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | PDB:5J64 | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [74] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6G7 or .6G72 or .6G73 or :36G7;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with FS6 | PDB:5XR9 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [75] |
| 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 PITLFVEK |
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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 .8CU or .8CU2 or .8CU3 or :38CU;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:135 or .A:138 or .A:152 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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| Ligand Name: N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1 | PDB:5XRE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [76] |
| 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 PITLFVEK |
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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 .JX1 or .JX12 or .JX13 or :3JX1;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain bound to AGS | PDB:3T2S | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [77] |
| 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 D
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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 .AGS or .AGS2 or .AGS3 or :3AGS;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: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
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| Ligand Name: N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with FS4 | PDB:5XR5 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [78] |
| 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 PITLFVEK |
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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 .8CR or .8CR2 or .8CR3 or :38CR;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:135 or .A:138 or .A:152 or .A:154 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with FS2 | PDB:5XQD | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [79] |
| 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 PITLFVE |
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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 .8CF or .8CF2 or .8CF3 or :38CF;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:152 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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| Ligand Name: (4-Hydroxyphenyl)(4-methylpiperazin-1-yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with S46 | PDB:4L94 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [80] |
| 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 PITLFVE |
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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 .S46 or .S462 or .S463 or :3S46;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1 | PDB:4HY6 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [81] |
| 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 PITLFVEK |
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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 .FJ1 or .FJ12 or .FJ13 or :3FJ1;style chemicals stick;color identity;select .A:51 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 | PDB:5XRB | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [82] |
| 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 PITLFVE |
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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 .8DU or .8DU2 or .8DU3 or :38DU;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Chloro-6-(2-Methoxyphenyl)pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | PDB:3R4M | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [83] |
| 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 FVEKE
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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 .WOE or .WOE2 or .WOE3 or :3WOE;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 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:138 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-methyl-propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with FS3 | PDB:5XQE | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [84] |
| 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 PITLFVEK |
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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 .8CO or .8CO2 or .8CO3 or :38CO;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [5-(6-Bromo[1,2,4]triazolo[4,3-A]pyridin-3-Yl)-2,4-Dihydroxyphenyl](3,4-Dihydroisoquinolin-2(1h)-Yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with RL1 | PDB:4L8Z | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [80] |
| 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 PITLFVEK |
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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 .RL1 or .RL12 or .RL13 or :3RL1;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 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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| Ligand Name: (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime] | Ligand Info | |||||
| Structure Description | HSP90 N-TERMINAL DOMAIN with pochoxime B | PDB:3INX | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [85] |
| 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 PITLFVE |
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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 .JZC or .JZC2 or .JZC3 or :3JZC;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:108 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(6-Bromo[1,2,4]triazolo[4,3-A]pyridin-3-Yl)-6-Chlorobenzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with X29 | PDB:4L91 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [80] |
| 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 PITLFVE |
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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 .X29 or .X292 or .X293 or :3X29;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | PDB:5J6L | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [74] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NAGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVE |
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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 .6GC or .6GC2 or .6GC3 or :36GC;style chemicals stick;color identity;select .A:48 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:103 or .A:106 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{3-[2,4-Dihydroxy-5-(Isoquinolin-4-Yl)phenyl]-4-(4-Methoxyphenyl)-1,2-Oxazol-5-Yl}cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 | PDB:5CF0 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [86] |
| 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 PITLFVEK |
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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 .FJS or .FJS2 or .FJS3 or :3FJS;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:110 or .A:135 or .A:138 or .A:139 or .A:150 or .A:162 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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LEU48
4.057
ASN51
3.201
SER52
3.916
ASP54
4.540
ALA55
3.324
LYS58
3.154
ASP93
2.685
ILE96
3.384
GLY97
3.297
MET98
3.519
ASP102
4.893
|
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| Ligand Name: 3,4-Dihydroisoquinolin-2(1h)-Yl[2,4-Dihydroxy-5-(Propan-2-Yl)phenyl]methanone | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with S36 | PDB:4L93 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [87] |
| 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 PITLFVE |
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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 .S36 or .S362 or .S363 or :3S36;style chemicals stick;color identity;select .A:48 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:107 or .A:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime] | Ligand Info | |||||
| Structure Description | HSP90 N-TERMINAL DOMAIN with pochoxime A | PDB:3INW | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [85] |
| 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 PITLFVE |
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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 .JZB or .JZB2 or .JZB3 or :3JZB;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:108 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 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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LEU48
3.789
ASN51
3.327
SER52
3.677
ASP54
3.838
ALA55
3.157
LYS58
3.605
ASP93
2.603
ILE96
3.450
GLY97
3.633
MET98
3.408
ASP102
4.875
|
|||||
| Ligand Name: [5-(6-Bromo[1,2,4]triazolo[4,3-A]pyridin-3-Yl)-2,4-Dihydroxyphenyl](4-Methylpiperazin-1-Yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with RL3 | PDB:4L90 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [88] |
| 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 PITLFVEK |
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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 .RL3 or .RL32 or .RL33 or :3RL3;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:152 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (5r,6s)-3-(L-Alanyl)-5,6,15,15,18-Pentamethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,5,9]triazacyclotetradecino[1,2-A]indole-9-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. | PDB:3RKZ | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [89] |
| 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 PITLFVEK |
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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 .06T or .06T2 or .06T3 or :306T;style chemicals stick;color identity;select .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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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ASN51
3.637
SER52
3.840
ASP54
3.659
ALA55
3.205
LYS58
4.908
ASP93
2.918
ILE96
3.711
GLY97
4.438
MET98
3.545
ASP102
4.255
LEU103
4.099
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| Ligand Name: (6s)-6,15,15,18-Tetramethyl-17-Oxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-8,12-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide | Ligand Info | |||||
| Structure Description | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity | PDB:3QTF | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [90] |
| 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 PITLFVE |
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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 .05S or .05S2 or .05S3 or :305S;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.962
ASN51
3.717
SER52
3.719
ALA55
3.144
ASP93
2.991
ILE96
3.608
GLY97
3.746
MET98
3.524
ASP102
4.158
LEU103
4.027
LEU107
3.550
|
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| Ligand Name: (3ar)-13,13,16-Trimethyl-15-Oxo-1,2,3,3a,4,5,12,14,15,17,18,19-Dodecahydro-13h-10,6-(Metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-A]indole-7-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. | PDB:3R92 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [91] |
| 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 PITLFVEK |
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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 .06J or .06J2 or .06J3 or :306J;style chemicals stick;color identity;select .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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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ASN51
3.696
SER52
3.782
ASP54
3.944
ALA55
3.077
LYS58
4.620
ASP93
2.853
ILE96
4.134
GLY97
4.394
MET98
3.451
ASP102
4.382
LEU103
4.119
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| Ligand Name: (6s)-4,6,15,15,18-Pentamethyl-5,17-Dioxo-2,3,4,5,6,7,14,15,16,17-Decahydro-1h-12,8-(Metheno)[1,4,9]triazacyclotetradecino[9,8-A]indole-9-Carboxamide | Ligand Info | |||||
| Structure Description | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. | PDB:3R91 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [92] |
| 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 PITLFVE |
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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 .06H or .06H2 or .06H3 or :306H;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU48
4.968
ASN51
3.359
SER52
3.689
ASP54
3.920
ALA55
3.156
LYS58
3.444
ASP93
2.971
ILE96
3.536
GLY97
4.226
MET98
3.566
ASP102
4.290
LEU103
4.108
|
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| Ligand Name: 4-Bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | PDB:3BM9 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [93] |
| 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 PITLFVE |
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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 .BXZ or .BXZ2 or .BXZ3 or :3BXZ;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:107 or .A:108 or .A:138 or .A:152 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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| Ligand Name: 4-Chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | PDB:3BMY | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [93] |
| PDB Sequence |
QPMEEEVETF
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 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 .CXZ or .CXZ2 or .CXZ3 or :3CXZ;style chemicals stick;color identity;select .A:48 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:135 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | PDB:5J6M | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [74] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NAGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEKE 225 R
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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 .6FJ or .6FJ2 or .6FJ3 or :36FJ;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:106 or .A:138 or .A:150 or .A:162 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Amino-4-{2,4-Dichloro-6-[2-(1h-Pyrazol-1-Yl)ethoxy]phenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | PDB:3R4P | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [83] |
| 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 TLFVEKELEH228 HH
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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 .FU7 or .FU72 or .FU73 or :3FU7;style chemicals stick;color identity;select .A:48 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:102 or .A:106 or .A:107 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(2,4-Dichloro-5-Methoxyphenyl)-2,6-Dimethyl-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | PDB:3RLR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [94] |
| 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 TLFVEKELE
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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 .3RR or .3RR2 or .3RR3 or :33RR;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:91 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 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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| Ligand Name: 4-(2,4-Dichloro-5-Methoxyphenyl)-6-Methylpyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine | PDB:3RLP | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [94] |
| 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 LFVEKEL
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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 .3RP or .3RP2 or .3RP3 or :33RP;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile | PDB:3RLQ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [94] |
| 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 TLFVEKELEH228 HH
|
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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 .3RQ or .3RQ2 or .3RQ3 or :33RQ;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:135 or .A:138 or .A:139 or .A:150 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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||||||
| Ligand Name: 4-[[(2R)-2-[4-[(3,3-Difluoropyrrolizino)methyl]phenyl]pyrrolizino]carbonyl]-6-chlorobenzene-1,3-diol | Ligand Info | |||||
| Structure Description | HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium | PDB:3HEK | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [95] |
| 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 LFVEKELEHH229
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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 .BD0 or .BD02 or .BD03 or :3BD0;style chemicals stick;color identity;select .A:48 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:135 or .A:136 or .A:137 or .A:138 or .A:139 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[2-Chloro-6-(4,4,4-Trifluorobutoxy)phenyl]-6-Methylpyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | PDB:3R4N | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [83] |
| 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 LFVEKELEHH229 H
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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 .FU5 or .FU52 or .FU53 or :3FU5;style chemicals stick;color identity;select .A:48 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:138 or .A:150 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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| Ligand Name: 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone | PDB:3EKR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [26] |
| 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 LFVEKEL
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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 .PY9 or .PY92 or .PY93 or :3PY9;style chemicals stick;color identity;select .A:48 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:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Amino-N-Cyclobutyl-4-[2,4-Dichloro-6-(4,4,4-Trifluorobutoxy)phenyl]-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | PDB:3R4O | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [83] |
| 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 PITLFVEKEL 226
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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 .FU3 or .FU32 or .FU33 or :3FU3;style chemicals stick;color identity;select .A:48 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:102 or .A:106 or .A:107 or .A:112 or .A:138 or .A:139 or .A:150 or .A:154 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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| Ligand Name: 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide | PDB:5J86 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [74] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6GW or .6GW2 or .6GW3 or :36GW;style chemicals stick;color identity;select .A:48 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:102 or .A:103 or .A:106 or .A:107 or .A:138 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain in complex 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-isopropyl-N-methyl-benzenesulfonamide | PDB:5J82 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [74] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6GV or .6GV2 or .6GV3 or :36GV;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:138 or .A:150 or .A:162 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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| Ligand Name: ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | Ligand Info | |||||
| Structure Description | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | PDB:3HHU | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [96] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .819 or .8192 or .8193 or :3819;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:110 or .A:135 or .A:138 or .A:150 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [2,4-Bis(Oxidanyl)-5-Propan-2-Yl-Phenyl]-(2-Ethoxy-7,8-Dihydro-5~{h}-Pyrido[4,3-D]pyrimidin-6-Yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of novel inhibitor bound with Hsp90 | PDB:5GGZ | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [97] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 VDISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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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 .6TN or .6TN2 or .6TN3 or :36TN;style chemicals stick;color identity;select .B:48 or .B:51 or .B:52 or .B:55 or .B:58 or .B:93 or .B:96 or .B:97 or .B:98 or .B:107 or .B:138 or .B:150 or .B:152 or .B:184 or .B:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | PDB:5J2X | ||||
| Method | X-ray diffraction | Resolution | 1.22 Å | Mutation | No | [74] |
| PDB Sequence |
AVETFAFQAE
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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6DL or .6DL2 or .6DL3 or :36DL;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(1h-Imidazo[4,5-C]pyridin-2-Yl)fluoren-9-One | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YK9 | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YK9 or .YK92 or .YK93 or :3YK9;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(4r)-4-(3h-Imidazo[4,5-C]pyridin-2-Yl)-4h-Fluoren-9-Yl]quinoline-5-Carboxamide | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YKE | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YKE or .YKE2 or .YKE3 or :3YKE;style chemicals stick;color identity;select .A:22 or .A:26 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE22
3.721
ILE26
4.256
LEU48
4.929
ASN51
3.355
SER52
3.992
ALA55
3.210
ASP93
2.946
ILE96
4.362
GLY97
4.036
MET98
3.442
ASP102
4.701
LEU103
2.721
ILE104
3.438
|
|||||
| Ligand Name: 2-Amino-N-[4-(3h-Imidazo[4,5-C]pyridin-2-Yl)--9h-Fluoren-9-Yl]-Isonicotinamide | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YKJ | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YKJ or .YKJ2 or .YKJ3 or :3YKJ;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE22
3.762
ILE26
4.492
ASN51
3.482
SER52
4.527
ALA55
3.300
ASP93
3.457
ILE96
4.037
GLY97
3.414
MET98
3.535
ASP102
4.612
LEU103
2.698
ILE104
3.484
LEU107
3.596
|
|||||
| Ligand Name: 4-(5-Methyl-4-Phenylisoxazol-3-Yl)benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YJW | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YJW or .YJW2 or .YJW3 or :3YJW;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:54 or .A:55 or .A:58 or .A:93 or .A:95 or .A:96 or .A:97 or .A:98 or .A:107 or .A:108 or .A:109 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-H-Pyrrolo[2,3-B]pyridine-4-Carboxylic Acid [4-(3h-Imidazo[4,5-C]pyridin-2-Yl)-9h-Fluoren-9-Yl]-Amide | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YKI | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YKI or .YKI2 or .YKI3 or :3YKI;style chemicals stick;color identity;select .A:22 or .A:26 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 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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PHE22
3.515
ILE26
4.527
LEU48
4.556
ASN51
2.844
SER52
3.580
ALA55
3.316
ASP93
2.687
GLY97
4.490
MET98
3.556
ASP102
4.674
LEU103
2.679
ILE104
3.446
LEU107
3.453
|
|||||
| Ligand Name: N-[4-(3h-Imidazo[4,5-C]pyridin-2-Yl)-9h-Fluoren-9-Yl-Isonicotinamide | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YKC | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YKC or .YKC2 or .YKC3 or :3YKC;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE22
3.727
ILE26
4.334
ASN51
3.356
SER52
4.493
ALA55
3.329
ASP93
3.400
GLY97
4.471
MET98
3.429
ASP102
4.611
LEU103
2.694
ILE104
3.434
LEU107
3.552
|
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| Ligand Name: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide | PDB:5J27 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [74] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6FF or .6FF2 or .6FF3 or :36FF;style chemicals stick;color identity;select .A:48 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:103 or .A:107 or .A:138 or .A:150 or .A:162 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{3-[2,4-Dihydroxy-5-(Propan-2-Yl)phenyl]-4-[4-(Morpholin-4-Ylmethyl)phenyl]-1,2-Oxazol-5-Yl}cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 | PDB:4LWH | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [99] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJ5 or .FJ52 or .FJ53 or :3FJ5;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1E)-1-imidazo[4,5-c]pyridin-2-ylidene-3,4-dihydro-2H-pyrido[1,2-b]isoindol-6-ol | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YK2 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YJX or .YJX2 or .YJX3 or :3YJX;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N~3~-Benzyl-2-[(6-Bromo-1,3-Benzodioxol-5-Yl)methyl]imidazo[1,2-A]pyrazine-3,8-Diamine | Ligand Info | |||||
| Structure Description | Crystal structure of Human Hsp90 with JR9 | PDB:4R3M | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [100] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JR9 or .JR92 or .JR93 or :3JR9;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:106 or .A:107 or .A:110 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 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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| Ligand Name: N-[4-(3h-Imidazo[4,5-C]pyridin-2-Yl)-9h-Fluoren-9-Yl]-Succinamide | Ligand Info | |||||
| Structure Description | Tricyclic series of Hsp90 inhibitors | PDB:2YKB | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [98] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .YKB or .YKB2 or .YKB3 or :3YKB;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:105 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE22
3.711
ILE26
3.487
ASN51
3.784
SER52
3.756
ALA55
3.351
ASP93
2.805
GLY97
4.547
MET98
3.530
ASP102
4.609
LEU103
2.546
ILE104
3.199
ASN105
4.840
|
|||||
| Ligand Name: [2-Azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6EI5 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [54] |
| 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 GYPITLFVE |
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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 .B5Q or .B5Q2 or .B5Q3 or :3B5Q;style chemicals stick;color identity;select .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:106 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Azanyl-5-Chloranyl-~{n}-[(9~{r})-4-(1~{h}-Imidazo[4,5-C]pyridin-2-Yl)-9~{h}-Fluoren-9-Yl]pyrimidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 | PDB:5LRL | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [101] |
| PDB Sequence |
HMETFAFQAE
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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73S or .73S2 or .73S3 or :373S;style chemicals stick;color identity;select .A:22 or .A:26 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE22
3.762
ILE26
4.241
ASN51
3.114
SER52
3.769
ALA55
3.404
ASP93
2.841
ILE96
4.971
GLY97
4.602
MET98
3.576
ASP102
4.572
LEU103
2.681
ILE104
3.447
|
|||||
| Ligand Name: 4-Chloranyl-7-[(4-Chloranyl-3,5-Dimethyl-Pyridin-2-Yl)methyl]pyrrolo[2,3-D]pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003498614A. | PDB:5LR1 | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [102] |
| PDB Sequence |
HMETFAFQAE
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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .72Y or .72Y2 or .72Y3 or :372Y;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:103 or .A:107 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-(5-Chloro-2,4-Dihydroxyphenyl)-4-(4-Methoxyphenyl)-1,2-Oxazol-5-Yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2 | PDB:4LWE | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [99] |
| 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 PITLFVEK |
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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 .FJ2 or .FJ22 or .FJ23 or :3FJ2;style chemicals stick;color identity;select .A:48 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:102 or .A:107 or .A:135 or .A:138 or .A:152 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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| Ligand Name: 1-(5-Chloro-2,4-Dihydroxyphenyl)-2-(4-Methoxyphenyl)ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ4 | PDB:4LWG | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [99] |
| 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 PITLFVE |
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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 .FJ4 or .FJ42 or .FJ43 or :3FJ4;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{3-[2,4-Dihydroxy-5-(Propan-2-Yl)phenyl]-4-(4-Methoxyphenyl)-1,2-Oxazol-5-Yl}cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 | PDB:4LWI | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [99] |
| 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 PITLFVE |
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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 .FJ6 or .FJ62 or .FJ63 or :3FJ6;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 or .A:150 or .A:152 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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| Ligand Name: 4-(5-Amino-1,2-Oxazol-3-Yl)-6-(Propan-2-Yl)benzene-1,3-Diol | Ligand Info | |||||
| Structure Description | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ3 | PDB:4LWF | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [99] |
| 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 PITLFVE |
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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 .FJ3 or .FJ32 or .FJ33 or :3FJ3;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:58 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:107 or .A:109 or .A:138 or .A:150 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(9R)-4-(6-fluoro-1H-benzimidazol-2-yl)-9H-fluoren-9-yl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR567530 | PDB:5LR7 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [103] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .73J or .73J2 or .73J3 or :373J;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 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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PHE22
3.453
GLN23
4.254
ILE26
3.271
LEU48
4.318
ASN51
2.776
SER52
3.492
ALA55
3.393
ASP93
2.710
GLY97
4.529
MET98
3.517
ASP102
4.679
LEU103
2.673
ILE104
3.430
|
|||||
| Ligand Name: 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione | Ligand Info | |||||
| Structure Description | Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione | PDB:6HHR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [104] |
| 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 PITLFVEK |
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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 .G5E or .G5E2 or .G5E3 or :3G5E;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:138 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-Bromanyl-~{n}-[(9~{r})-4-Quinolin-3-Yl-9~{h}-Fluoren-9-Yl]-3~{h}-Imidazo[4,5-B]pyridine-7-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003643501 | PDB:5LRZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [105] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .73Y or .73Y2 or .73Y3 or :373Y;style chemicals stick;color identity;select .A:22 or .A:26 or .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE22
3.506
ILE26
4.309
LEU48
4.610
ASN51
3.252
SER52
3.673
ALA55
3.190
ASP93
2.582
ILE96
4.427
GLY97
4.132
MET98
3.401
ASP102
4.891
LEU103
3.142
ILE104
3.619
|
|||||
| Ligand Name: 2-[(4-Hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR148019. | PDB:5T21 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [106] |
| PDB Sequence |
HMETFAFQAE
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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .74E or .74E2 or .74E3 or :374E;style chemicals stick;color identity;select .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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN51
3.628
SER52
3.889
ASP54
4.442
ALA55
3.307
LYS58
3.111
ASP93
2.989
ILE96
4.551
GLY97
4.722
MET98
3.774
ASP102
4.242
LEU103
3.846
|
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| Ligand Name: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | PDB:6ELN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [54] |
| 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 PITLFVE |
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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 .P4A or .P4A2 or .P4A3 or :3P4A;style chemicals stick;color identity;select .A:48 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:107 or .A:108 or .A:109 or .A:135 or .A:138 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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| Ligand Name: N-{[1-(5-Chloro-2,4-Dihydroxyphenyl)-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl]methyl}naphthalene-1-Sulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of HSP90 with N-Aryl-benzimidazolone II | PDB:3OWD | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [107] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYETLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .MEY or .MEY2 or .MEY3 or :3MEY;style chemicals stick;color identity;select .A:48 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:102 or .A:106 or .A:107 or .A:138 or .A:152 or .A:184 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one | Ligand Info | |||||
| Structure Description | HSP90 complexed with A143571 and A516383 | PDB:2QFO | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [28] |
| 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 PITLFVE |
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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 .A51 or .A512 or .A513 or :3A51;style chemicals stick;color identity;select .A:51 or .A:54 or .A:55 or .A:106 or .A:107 or .A:135 or .A:136 or .A:137 or .A:138 or .A:139; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-Methyl-6-(trifluoromethyl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | HSP90 complexed with A143571 and A516383 | PDB:2QFO | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [28] |
| 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 PITLFVE |
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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 .A13 or .A132 or .A133 or :3A13;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:106 or .A:107 or .A:138 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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||||||
| Ligand Name: 1-(2,4-Dihydroxyphenyl)-1,3-Dihydro-2h-Benzimidazol-2-One | Ligand Info | |||||
| Structure Description | Crystal Structure of HSP90 with N-Aryl-benzimidazolone I | PDB:3OW6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [107] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYETLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .MEX or .MEX2 or .MEX3 or :3MEX;style chemicals stick;color identity;select .A:48 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:138 or .A:152 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-({2-[(2-Amino-6-methylpyrimidin-4-YL)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one | Ligand Info | |||||
| Structure Description | HSP90 complexed with A917985 | PDB:2QG2 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [28] |
| PDB Sequence |
VETFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYETLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .A91 or .A912 or .A913 or :3A91;style chemicals stick;color identity;select .A:48 or .A:51 or .A:52 or .A:55 or .A:93 or .A:96 or .A:97 or .A:98 or .A:102 or .A:103 or .A:107 or .A:110 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(4-Oxidanylidenecyclohexyl)amino]-4-(3,6,6-Trimethyl-4-Oxidanylidene-5,7-Dihydroindol-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR166475 | PDB:5LS1 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [108] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73Z or .73Z2 or .73Z3 or :373Z;style chemicals stick;color identity;select .A:26 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:102 or .A:103 or .A:107 or .A:108 or .A:111 or .A:135 or .A:136 or .A:138 or .A:139 or .A:150 or .A:162 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE26
4.984
ASN51
3.721
SER52
3.825
ASP54
4.573
ALA55
3.240
LYS58
2.808
ASP93
2.882
ILE96
4.732
GLY97
4.604
MET98
3.682
ASP102
4.217
LEU103
3.977
|
|||||
| Ligand Name: N-[(2-Amino-6-methylpyrimidin-4-YL)methyl]-3-{[(E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl]amino}benzenesulfonamide | Ligand Info | |||||
| Structure Description | HSP90 complexed with A943037 | PDB:2QG0 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [28] |
| 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 PITLFVE |
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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 .A94 or .A942 or .A943 or :3A94;style chemicals stick;color identity;select .A:48 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: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
|
||||||
| Ligand Name: 2-(trans-4-Hydroxycyclohexylamino)-4-(3-methyl-4-quinolin-3-ylindazol-1-yl)benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR200323. | PDB:5LQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [109] |
| PDB Sequence |
METFAFQAEI
26 AQLMSLIINT36 FYSNKEIFLR46 ELISNSSDAL56 DKIRYESLTD66 PSKLDSGKEL 76 HINLIPNKQD86 RTLTIVDTGI96 GMTKADLINN106 LGTIAKSGTK116 AFMEALQAGA 126 DISMIGQFGV136 GFYSAYLVAE146 KVTVITKHND156 DEQYAWESSA166 GGSFTVRTDT 176 GEPMGRGTKV186 ILHLKEDQTE196 YLEERRIKEI206 VKKHSQFIGY216 PITLFVE |
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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 .72K or .72K2 or .72K3 or :372K;style chemicals stick;color identity;select .A:22 or .A:26 or .A:48 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:102 or .A:103 or .A:104 or .A:107 or .A:108 or .A:111 or .A:138 or .A:139 or .A:150 or .A:162 or .A:170 or .A:184 or .A:186; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE22
3.567
ILE26
4.168
LEU48
4.806
ASN51
3.777
SER52
3.592
ASP54
4.784
ALA55
3.203
LYS58
3.296
ASP93
2.883
ILE96
4.738
GLY97
4.771
MET98
3.628
ASP102
4.955
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
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| REF 2 | Structure insights into mechanisms of ATP hydrolysis and the activation of human heat-shock protein 90. Acta Biochim Biophys Sin (Shanghai). 2012 Apr;44(4):300-6. | ||||
| REF 3 | Dipyridamole interacts with the N-terminal domain of HSP90 and antagonizes the function of the chaperone in multiple cancer cell lines. Biochem Pharmacol. 2023 Jan;207:115376. | ||||
| REF 4 | Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib | ||||
| REF 5 | Anti-NSCLC activity in vitro of Hsp90(N) inhibitor KW-2478 and complex crystal structure determination of Hsp90(N)-KW-2478. J Struct Biol. 2021 Jun;213(2):107710. | ||||
| REF 6 | HSP90 in complex with NVP-AUY922 | ||||
| REF 7 | EC144 is a potent inhibitor of the heat shock protein 90. J Med Chem. 2012 Sep 13;55(17):7786-95. | ||||
| REF 8 | Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues. Mol Cancer Ther. 2007 Apr;6(4):1198-211. | ||||
| REF 9 | Structural and quantum chemical studies of 8-aryl-sulfanyl adenine class Hsp90 inhibitors. J Med Chem. 2006 Aug 10;49(16):4953-60. | ||||
| REF 10 | Complex crystal structure determination and anti-non-small-cell lung cancer activity of the Hsp90(N) inhibitor Debio0932. Acta Crystallogr D Struct Biol. 2021 Jan 1;77(Pt 1):86-97. | ||||
| REF 11 | Discovery of (2,4-dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (AT13387), a novel inhibitor of the molecular chaperone Hsp90 by fragment based drug design. J Med Chem. 2010 Aug 26;53(16):5956-69. | ||||
| REF 12 | Design, structure-activity relationship, and in vivo characterization of the development candidate NVP-HSP990. J Med Chem. 2014 Nov 13;57(21):9124-9. | ||||
| REF 13 | Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chem Biol. 2004 Jun;11(6):775-85. | ||||
| REF 14 | Discovery of XL888: a novel tropane-derived small molecule inhibitor of HSP90. Bioorg Med Chem Lett. 2012 Sep 1;22(17):5396-404. | ||||
| REF 15 | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. J Med Chem. 2005 Jun 30;48(13):4212-5. | ||||
| REF 16 | 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 17 | Hsp90-alpha N-domain bound to NECA | ||||
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| REF 19 | Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone. J Med Chem. 2009 Aug 13;52(15):4794-809. | ||||
| REF 20 | Correlation between chemotype-dependent binding conformations of HSP90Alpha/beta and isoform selectivity-Implications for the structure-based design of HSP90Alpha/beta selective inhibitors for treating neurodegenerative diseases. Bioorg Med Chem Lett. 2014 Jan 1;24(1):204-8. | ||||
| REF 21 | 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 22 | NMS-E973, a novel synthetic inhibitor of Hsp90 with activity against multiple models of drug resistance to targeted agents, including intracranial metastases. Clin Cancer Res. 2013 Jul 1;19(13):3520-32. | ||||
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| REF 24 | HSP90 N-terminal domain bound to ANP | ||||
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| REF 44 | Structure of Heat Shock Protein 90 Bound to CS302 | ||||
| REF 45 | Structure of Heat Shock Protein 90 Bound to CS311 | ||||
| REF 46 | Structure of Heat Shock Protein 90 Bound to CS319 | ||||
| REF 47 | Structure of Heat Shock Protein 90 Bound to CS318 | ||||
| REF 48 | Structure of Heat Shock Protein 90 Bound to CS320 | ||||
| REF 49 | Structure of Heat Shock Protein 90 Bound to CS307 | ||||
| REF 50 | Structure of Heat Shock Protein 90 Bound to CS312 | ||||
| REF 51 | Structure of Heat Shock Protein 90 Bound to CS301 | ||||
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| REF 65 | Discovery of NMS-E973 as novel, selective and potent inhibitor of heat shock protein 90 (Hsp90). Bioorg Med Chem. 2013 Nov 15;21(22):7047-63. | ||||
| REF 66 | Design and synthesis of 2-amino-6-(1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazines as novel Hsp90 inhibitors. Bioorg Med Chem. 2014 Jan 15;22(2):892-905. | ||||
| REF 67 | Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors. Bioorg Med Chem Lett. 2012 Jan 15;22(2):1136-41. | ||||
| REF 68 | Co-crystalization and in vitro biological characterization of 5-aryl-4-(5-substituted-2-4-dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. PLoS One. 2012;7(9):e44642. | ||||
| REF 69 | Crystal Structure of Hsp90-alpha N-Domain in complex with resorcinol derivative | ||||
| REF 70 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J Med Chem. 2018 May 24;61(10):4397-4411. | ||||
| REF 71 | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90. Bioorg Med Chem Lett. 2012 Jul 1;22(13):4396-403. | ||||
| REF 72 | Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations | ||||
| REF 73 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7 | ||||
| REF 74 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun. 2017 Dec 22;8(1):2276. | ||||
| REF 75 | Crystal structure of Human Hsp90 with FS6 | ||||
| REF 76 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1 | ||||
| REF 77 | HSP90 N-terminal domain bound to AGS | ||||
| REF 78 | Crystal structure of Human Hsp90 with FS4 | ||||
| REF 79 | Crystal structure of Human Hsp90 with FS2 | ||||
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| REF 81 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1 | ||||
| REF 82 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 | ||||
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| REF 84 | Crystal structure of Human Hsp90 with FS3 | ||||
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| REF 87 | Crystal structure of Human Hsp90 with S36 | ||||
| REF 88 | Crystal structure of Human Hsp90 with RL3 | ||||
| REF 89 | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model. Bioorg Med Chem Lett. 2011 Aug 1;21(15):4602-7. | ||||
| REF 90 | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity. Bioorg Med Chem Lett. 2011 Apr 15;21(8):2278-82. | ||||
| REF 91 | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3627-31. | ||||
| REF 92 | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. Bioorg Med Chem Lett. 2011 Jun 1;21(11):3411-6. | ||||
| REF 93 | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90. J Med Chem. 2008 Feb 14;51(3):373-5. | ||||
| REF 94 | Design strategies to target crystallographic waters applied to the Hsp90 molecular chaperone. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3557-62. | ||||
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| REF 96 | Potent triazolothione inhibitor of heat-shock protein-90. Chem Biol Drug Des. 2009 Jul;74(1):43-50. | ||||
| REF 97 | Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90. J Med Chem. 2016 Dec 8;59(23):10498-10519. | ||||
| REF 98 | Tricyclic series of heat shock protein 90 (Hsp90) inhibitors part I: discovery of tricyclic imidazo[4,5-c]pyridines as potent inhibitors of the Hsp90 molecular chaperone. J Med Chem. 2011 Oct 27;54(20):7206-19. | ||||
| REF 99 | Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors. Eur J Med Chem. 2014 Nov 24;87:765-81. | ||||
| REF 100 | Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity. Org Biomol Chem. 2015 Feb 7;13(5):1531-5. | ||||
| REF 101 | Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations. J Chem Inf Model. 2019 Dec 23;59(12):5135-5147. | ||||
| REF 102 | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003498614A. | ||||
| REF 103 | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR567530 | ||||
| REF 104 | Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. J Chem Inf Model. 2019 Jan 28;59(1):535-549. | ||||
| REF 105 | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003643501 | ||||
| REF 106 | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR148019. | ||||
| REF 107 | N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors. Bioorg Med Chem Lett. 2010 Dec 15;20(24):7503-6. | ||||
| REF 108 | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR166475 | ||||
| REF 109 | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR200323. | ||||
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