Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96623 | Target Info | |||
| Target Name | Heat shock protein 90 beta (HSP90B) | ||||
| Synonyms | Heat shock 84 kDa; HSP84; HSP 84 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HSP90AB1 | ||||
| Biochemical Class | Heat shock protein | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Structure of the RAF1-HSP90-CDC37 complex (RHC-I) | PDB:7Z38 | ||||
| Method | Electron microscopy | Resolution | 3.16 Å | Mutation | No | [1] |
| PDB Sequence |
EEVETFAFQA
19 EIAQLMSLII29 NTFYSNKEIF39 LRELISNASD49 ALDKIRYESL59 TDPSKLDSGK 69 ELKIDIIPNP79 QERTLTLVDT89 GIGMTKADLI99 NNLGTIAKSG109 TKAFMEALQA 119 GADISMIGQF129 GVGFYSAYLV139 AEKVVVITKH149 NDDEQYAWES159 SAGGSFTVRA 169 DHGEPIGRGT179 KVILHLKEDQ189 TEYLEERRVK199 EVVKKHSQFI209 GYPITLYLEK 219 EREKKKIKEK275 YIDQEELNKT285 KPIWTRNPDD295 ITQEEYGEFY305 KSLTNDWEDH 315 LAVKHFSVEG325 QLEFRALLFI335 PRRAPFDLFE345 NKKKKNNIKL355 YVRRVFIMDS 365 CDELIPEYLN375 FIRGVVDSED385 LPLNISREML395 QQSKILKVIR405 KNIVKKCLEL 415 FSELAEDKEN425 YKKFYEAFSK435 NLKLGIHEDS445 TNRRRLSELL455 RYHTSQSGDE 465 MTSLSEYVSR475 MKETQKSIYY485 ITGESKEQVA495 NSAFVERVRK505 RGFEVVYMTE 515 PIDEYCVQQL525 KEFDGKSLVS535 VTKEGLELPE545 DEEEKKKMEE555 SKAKFENLCK 565 LMKEILDKKV575 EKVTISNRLV585 SSPCCIVTST595 YGWTANMERI605 MKAQALRDNS 615 TMGYMMAKKH625 LEINPDHPIV635 ETLRQKAEAD645 KNDKAVKDLV655 VLLFETALLS 665 SGFSLEDPQT675 HSNRIYRMIK685 LGLGID
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TYR33
4.837
GLU42
3.906
ASN46
2.626
ALA47
4.098
ASP49
3.965
ALA50
3.117
LYS53
3.986
ASP88
2.663
ILE91
4.212
GLY92
3.957
MET93
3.646
ASN101
3.326
LEU102
3.558
LYS107
3.967
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: PU3 | Ligand Info | |||||
| Structure Description | Human Hsp90-beta with PU3 (9-Butyl-8(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine) | PDB:1UYM | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [2] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNASDA55 LDKIRYESLT65 DPSKLDSGKE 75 LKIDIIPNPQ85 ERTLTLVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVVVITKHN155 DDEQYAWESS165 AGGSFTVRAD 175 HGEPIGRGTK185 VILHLKEDQT195 EYLEERRVKE205 VVKKHSQFIG215 YPITLYLEKE 225 R
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Structure of the RAF1-HSP90-CDC37 complex (RHC-I) | PDB:7Z38 | ||||
| Method | Electron microscopy | Resolution | 3.16 Å | Mutation | No | [1] |
| PDB Sequence |
EEVETFAFQA
19 EIAQLMSLII29 NTFYSNKEIF39 LRELISNASD49 ALDKIRYESL59 TDPSKLDSGK 69 ELKIDIIPNP79 QERTLTLVDT89 GIGMTKADLI99 NNLGTIAKSG109 TKAFMEALQA 119 GADISMIGQF129 GVGFYSAYLV139 AEKVVVITKH149 NDDEQYAWES159 SAGGSFTVRA 169 DHGEPIGRGT179 KVILHLKEDQ189 TEYLEERRVK199 EVVKKHSQFI209 GYPITLYLEK 219 EREKKKIKEK275 YIDQEELNKT285 KPIWTRNPDD295 ITQEEYGEFY305 KSLTNDWEDH 315 LAVKHFSVEG325 QLEFRALLFI335 PRRAPFDLFE345 NKKKKNNIKL355 YVRRVFIMDS 365 CDELIPEYLN375 FIRGVVDSED385 LPLNISREML395 QQSKILKVIR405 KNIVKKCLEL 415 FSELAEDKEN425 YKKFYEAFSK435 NLKLGIHEDS445 TNRRRLSELL455 RYHTSQSGDE 465 MTSLSEYVSR475 MKETQKSIYY485 ITGESKEQVA495 NSAFVERVRK505 RGFEVVYMTE 515 PIDEYCVQQL525 KEFDGKSLVS535 VTKEGLELPE545 DEEEKKKMEE555 SKAKFENLCK 565 LMKEILDKKV575 EKVTISNRLV585 SSPCCIVTST595 YGWTANMERI605 MKAQALRDNS 615 TMGYMMAKKH625 LEINPDHPIV635 ETLRQKAEAD645 KNDKAVKDLV655 VLLFETALLS 665 SGFSLEDPQT675 HSNRIYRMIK685 LGLGID
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:406; color #00ffc7; 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-beta bound to PU-11-trans | PDB:6N8Y | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [3] |
| PDB Sequence |
EVETFAFQAE
20 IAQLMSLIIN30 TFYSNKEIFL40 RELISNASDA50 LDKIRYESLT60 DPSKLDSGKE 70 LKIDIIPNPQ80 ERTLTLVDTG90 IGMTKADLIN100 NLGTIAKSGT110 KAFMEALQAG 120 ADISMIGQFG130 VGFYSAYLVA140 EKVVVITKHN150 DDEQYAWESS160 AGGSFTVRAD 170 HGEPIGRGTK180 VILHLKEDQT190 EYLEERRVKE200 VVKKHSQFIG210 YPITLYLEKE 220
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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:17 or .A:46 or .A:47 or .A:50 or .A:88 or .A:91 or .A:92 or .A:93 or .A:98 or .A:102 or .A:106 or .A:130 or .A:131 or .A:133 or .A:134 or .A:145 or .A:157 or .A:179 or .A:181; 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 | Hsp90b N-terminal domain in complex with EC44, a pyrrolo-pyrimidine methoxypyridine inhibitor | PDB:3NMQ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| PDB Sequence |
GEEEVETFAF
22 QAEIAQLMSL32 IINTFYSNKE42 IFLRELISNA52 SDALDKIRYE62 SLTDPSKLDS 72 GKELKIDIIP82 NPQERTLTLV92 DTGIGMTKAD102 LINNLGTIAK112 SGTKAFMEAL 122 QAGADISMIG132 QFGVGFYSAY142 LVAEKVVVIT152 KHNDDEQYAW162 ESSAGGSFTV 172 RADHGEPIGR182 GTKVILHLKE192 DQTEYLEERR202 VKEVVKKHSQ212 FIGYPITLYL 222 EKER
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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: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: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-Fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone | Ligand Info | |||||
| Structure Description | Hsp90b N-terminal domain with inhibitors | PDB:5UCJ | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [5] |
| PDB Sequence |
HMPEEVHHGE
9 EEVETFAFQA19 EIAQLMSLII29 NTFYSNKEIF39 LRELISNASD49 ALDKIRYESL 59 TDPSKLDSGK69 ELKIDIIPNP79 QERTLTLVDT89 GIGMTKADLI99 NNLGTIAKSG 109 TKAFMEALQA119 GADISMIGQF129 GVGFYSAYLV139 AEKVVVITKH149 NDDEQYAWES 159 SAGGSFTVRA169 DHGEPIGRGT179 KVILHLKEDQ189 TEYLEERRVK199 EVVKKHSQFI 209 GYPITLYL
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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 .KU3 or .KU32 or .KU33 or :3KU3;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:49 or .A:50 or .A:53 or .A:86 or .A:88 or .A:91 or .A:92 or .A:93 or .A:102 or .A:133 or .A:145 or .A:147 or .A:179 or .A:181; 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-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde | Ligand Info | |||||
| Structure Description | Hsp90b N-terminal domain with inhibitors | PDB:5UC4 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| PDB Sequence |
GHMPEEVHHG
8 EEEVETFAFQ18 AEIAQLMSLI28 INTFYSNKEI38 FLRELISNAS48 DALDKIRYES 58 LTDPSKLDSG68 KELKIDIIPN78 PQERTLTLVD88 TGIGMTKADL98 INNLGTIAKS 108 GTKAFMEALQ118 AGADISMIGQ128 FGVGFYSAYL138 VAEKVVVITK148 HNDDEQYAWE 158 SSAGGSFTVR168 ADHGEPIGRG178 TKVILHLKED188 QTEYLEERRV198 KEVVKKHSQF 208 IGYPITLYL
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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 .83S or .83S2 or .83S3 or :383S;style chemicals stick;color identity;select .A:42 or .A:43 or .A:46 or .A:47 or .A:49 or .A:50 or .A:53 or .A:88 or .A:91 or .A:92 or .A:93 or .A:102 or .A:133 or .A:145 or .A:147 or .A:179 or .A:181; 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-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile | Ligand Info | |||||
| Structure Description | Hsp90b N-terminal domain with inhibitors | PDB:5UCH | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [5] |
| PDB Sequence |
GHMPEEVHHG
8 EEEVETFAFQ18 AEIAQLMSLI28 INTFYSNKEI38 FLRELISNAS48 DALDKIRYES 58 LTDPSKLDSG68 KELKIDIIPN78 PQERTLTLVD88 TGIGMTKADL98 INNLGTIAKS 108 GTKAFMEALQ118 AGADISMIGQ128 FGVGFYSAYL138 VAEKVVVITK148 HNDDEQYAWE 158 SSAGGSFTVR168 ADHGEPIGRG178 TKVILHLKED188 QTEYLEERRV198 KEVVKKHSQF 208 IGYPITLYL
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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 .871 or .8712 or .8713 or :3871;style chemicals stick;color identity;select .A:42 or .A:43 or .A:46 or .A:47 or .A:49 or .A:50 or .A:53 or .A:88 or .A:91 or .A:92 or .A:93 or .A:102 or .A:133 or .A:145 or .A:147 or .A:179 or .A:181; 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-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone | Ligand Info | |||||
| Structure Description | Hsp90b N-terminal domain with inhibitors | PDB:5UCI | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
GHMPEEVHHG
8 EEEVETFAFQ18 AEIAQLMSLI28 INTFYSNKEI38 FLRELISNAS48 DALDKIRYES 58 LTDPSKLDSG68 KELKIDIIPN78 PQERTLTLVD88 TGIGMTKADL98 INNLGTIAKS 108 GTKAFMEALQ118 AGADISMIGQ128 FGVGFYSAYL138 VAEKVVVITK148 HNDDEQYAWE 158 SSAGGSFTVR168 ADHGEPIGRG178 TKVILHLKED188 QTEYLEERRV198 KEVVKKHSQF 208 IGYPITLYL
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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 .874 or .8742 or .8743 or :3874;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:49 or .A:50 or .A:53 or .A:86 or .A:88 or .A:91 or .A:92 or .A:93 or .A:102 or .A:133 or .A:145 or .A:147 or .A:179 or .A:181; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the RAF1-HSP90-CDC37 complex reveals the basis of RAF1 regulation. Mol Cell. 2022 Sep 15;82(18):3438-3452.e8. | ||||
| REF 2 | Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chem Biol. 2004 Jun;11(6):775-85. | ||||
| REF 3 | Structures of Hsp90Alpha and Hsp90beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity. Proteins. 2019 Oct;87(10):869-877. | ||||
| REF 4 | EC144, a synthetic inhibitor of heat shock protein 90, blocks innate and adaptive immune responses in models of inflammation and autoimmunity. J Immunol. 2011 Jan 1;186(1):563-75. | ||||
| REF 5 | Structure-guided design of an Hsp90beta N-terminal isoform-selective inhibitor. Nat Commun. 2018 Jan 30;9(1):425. | ||||
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