Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T18477 | Target Info | |||
| Target Name | Heat shock protein 90 alpha (HSP90A) | ||||
| Synonyms | Renal carcinoma antigen NY-REN-38; Lipopolysaccharide-associated protein 2; LPS-associated protein 2; LAP-2; Heat shock protein HSP 90-alpha; Heat shock 86 kDa; HSPCA; HSPC1; HSP90A; HSP86; HSP 86 | ||||
| Target Type | Successful Target | ||||
| Gene Name | HSP90AA1 | ||||
| Biochemical Class | Heat shock protein | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 8-(2-Chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine | Ligand Info | |||
| Canonical SMILES | COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC | ||||
| InChI | 1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26) | ||||
| InChIKey | KCIOVTSUEXGUFJ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 448972 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6EL5 Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | ||||||
| Method | X-ray diffraction | Resolution | 1.67 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 YPITLFVE |
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| PDB ID: 1UYF Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
EVETFAFQAE
25 IAQLMSLIIN35 TFYSNKEIFL45 RELISNSSDA55 LDKIRYESLT65 DPSKLDSGKE 75 LHINLIPNKQ85 DRTLTIVDTG95 IGMTKADLIN105 NLGTIAKSGT115 KAFMEALQAG 125 ADISMIGQFG135 VGFYSAYLVA145 EKVTVITKHN155 DDEQYAWESS165 AGGSFTVRTD 175 TGEPMGRGTK185 VILHLKEDQT195 EYLEERRIKE205 IVKKHSQFIG215 YPITLFVEK |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Estimation of Drug-Target Residence Times by Tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput. 2018 Jul 10;14(7):3859-3869. | ||||
| REF 2 | Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chem Biol. 2004 Jun;11(6):775-85. | ||||
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