Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86462 | Target Info | |||
| Target Name | Transthyretin (TTR) | ||||
| Synonyms | TBPA; Prealbumin; PALB; ATTR | ||||
| Target Type | Successful Target | ||||
| Gene Name | TTR | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Diflunisal | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O | ||||
| InChI | 1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18) | ||||
| InChIKey | HUPFGZXOMWLGNK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3059 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4I89 Crystal structure of transthyretin in complex with diflunisal at acidic pH | ||||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | Yes | [1] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 VHVFRKAADD39 TWEPFASGKT49 SESGELHGLT59 TEEEFVEGIY 69 KVEIDTKSYW79 KALGSSPFHE89 HAEVVFTAND99 SGPRRYTIAA109 LLSPYSYSTT 119 AVVTNP
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| PDB ID: 3D2T Human transthyretin (ttr) complexed with diflunisal | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 VHVFRKAADD39 TWEPFASGKT49 SESGELHGLT59 TEEEFVEGIY 69 KVEIDTKSYW79 KALGISPFHE89 HAEVVFTAND99 SGPRRYTIAA109 LLSPYSYSTT 119 AVVTN
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| PDB ID: 6E78 Structure of Human Transthyretin Asp38Ala Mutant in Complex with Diflunisal | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [3] |
| PDB Sequence |
PLMVKVLDAV
20 RGSPAINVAV30 HVFRKAAADT40 WEPFASGKTS50 ESGELHGLTT60 EEEFVEGIYK 70 VEIDTKSYWK80 ALGISPFHEH90 AEVVFTANDS100 GPRRYTIAAL110 LSPYSYSTTA 120 VVTN
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| PDB ID: 6E73 Structure of Human Transthyretin Val30Met Mutant in Complex with Diflunisal | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 MHVFRKAADD39 TWEPFASGKT49 SESGELHGLT59 TEEEFVEGIY 69 KVEIDTKSYW79 KALGISPFHE89 HAEVVFTAND99 SGPRRYTIAA109 LLSPYSYSTT 119 AVVTN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FL or .1FL2 or .1FL3 or :31FL;style chemicals stick;color identity;select .A:15 or .A:17 or .A:108 or .A:109 or .A:110 or .A:117 or .A:119; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6E70 Structure of Wild Type Human Transthyretin in Complex with Diflunisal | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [5] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 VHVFRKAADD39 TWEPFASGKT49 SESGELHGLT59 TEEEFVEGIY 69 KVEIDTKSYW79 KALGISPFHE89 HAEVVFTAND99 SGPRRYTIAA109 LLSPYSYSTT 119 AVVTN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1FL or .1FL2 or .1FL3 or :31FL;style chemicals stick;color identity;select .A:15 or .A:17 or .A:108 or .A:109 or .A:110 or .A:117 or .A:118 or .A:119; 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 | Structural evidence for native state stabilization of a conformationally labile amyloidogenic transthyretin variant by fibrillogenesis inhibitors. FEBS Lett. 2013 Aug 2;587(15):2325-31. | ||||
| REF 2 | Diflunisal analogues stabilize the native state of transthyretin. Potent inhibition of amyloidogenesis. J Med Chem. 2004 Jan 15;47(2):355-74. | ||||
| REF 3 | Structural Variants of Transthyretin | ||||
| REF 4 | Structural Variants of Transthyretin | ||||
| REF 5 | Structural Variants of Transthyretin | ||||
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