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 | FX005 | Ligand Info | |||
| Canonical SMILES | C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl | ||||
| InChI | 1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19) | ||||
| InChIKey | TXEIIPDJKFWEEC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11001318 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6FFT Neutron structure of human transthyretin (TTR) S52P mutant in complex with tafamidis at room temperature to 2A resolution (quasi-Laue) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 VHVFRKAADD39 TWEPFASGKT49 SEPGELHGLT59 TEEEFVEGIY 69 KVEIDTKSYW79 KALGISPFHE89 HAEVVFTAND99 SGPRRYTIAA109 LLSPYSYSTT 119 AVVTNP
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| PDB ID: 4HIS The Structure of V122I Mutant Transthyretin in Complex with Tafamidis | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
PLMVKVLDAV
20 RGSPAINVAV30 HVFRKAADDT40 WEPFASGKTS50 ESGELHGLTT60 EEEFVEGIYK 70 VEIDTKSYWK80 ALGISPFHEH90 AEVVFTANDS100 GPRRYTIAAL110 LSPYSYSTTA 120 VITNP
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| PDB ID: 3TCT Structure of wild-type TTR in complex with tafamidis | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [3] |
| PDB Sequence |
PLMVKVLDAV
20 RGSPAINVAV30 HVFRKAADDT40 WEPFASGKTS50 ESGELHGLTT60 EEEFVEGIYK 70 VEIDTKSYWK80 ALGISPFHEH90 AEVVFTANDS100 GPRRYTIAAL110 LSPYSYSTTA 120 VVTNP
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| PDB ID: 6E72 Structure of Human Transthyretin Val30Met Mutant in Complex with Tafamidis | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [4] |
| PDB Sequence |
PLMVKVLDAV
20 RGSPAINVAM30 HVFRKAADDT40 WEPFASGKTS50 ESGELHGLTT60 EEEFVEGIYK 70 VEIDTKSYWK80 ALGISPFHEH90 AEVVFTANDS100 GPRRYTIAAL110 LSPYSYSTTA 120 VVTN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3MI or .3MI2 or .3MI3 or :33MI;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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6E74 Structure of Human Transthyretin Leu55Pro Mutant in Complex with Tafamidis | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 VHVFRKAADD39 TWEPFASGKT49 SESGEPHGLT59 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 .3MI or .3MI2 or .3MI3 or :33MI;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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| PDB ID: 6E77 Structure of Human Transthyretin Asp38Ala Mutant in Complex with Tafamidis | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPLMVKVLDA
19 VRGSPAINVA29 VHVFRKAAAD39 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 .3MI or .3MI2 or .3MI3 or :33MI;style chemicals stick;color identity;select .A:15 or .A:17 or .A:54 or .A:108 or .A:109 or .A:110 or .A:117 or .A:118 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: 6E6Z Structure of Wild Type Human Transthyretin in Complex with Tafamidis | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [7] |
| 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 .3MI or .3MI2 or .3MI3 or :33MI;style chemicals stick;color identity;select .A:13 or .A:15 or .A:17 or .A:54 or .A:106 or .A:108 or .A:109 or .A:110 or .A:117 or .A:118 or .A:119 or .A:121; 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 | A molecular mechanism for transthyretin amyloidogenesis. Nat Commun. 2019 Feb 25;10(1):925. | ||||
| REF 2 | AG10 inhibits amyloidogenesis and cellular toxicity of the familial amyloid cardiomyopathy-associated V122I transthyretin. Proc Natl Acad Sci U S A. 2013 Jun 11;110(24):9992-7. | ||||
| REF 3 | Tafamidis, a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade. Proc Natl Acad Sci U S A. 2012 Jun 12;109(24):9629-34. | ||||
| REF 4 | Structural Variants of Transthyretin | ||||
| REF 5 | Structural Variants of Transthyretin | ||||
| REF 6 | Structural Variants of Transthyretin | ||||
| REF 7 | Structural Variants of Transthyretin | ||||
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