Fluorine in PDB 7qc5: Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound

The structure of Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound, PDB code: 7qc5 was solved by N.Varejao, F.Pinheiro, I.Pallares, S.Ventura, D.Reverter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.89 / 1.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.374, 43.818, 65.467, 90, 90, 90
R / Rfree (%)	16 / 17.5

The binding sites of Fluorine atom in the Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound (pdb code 7qc5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound, PDB code: 7qc5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:19.9 occ:0.50 F05 A:AQI201 0.0 19.9 0.5 C04 A:AQI201 1.3 19.7 0.5 C03 A:AQI201 2.3 20.8 0.5 C06 A:AQI201 2.3 22.6 0.5 O A:ALA108 2.8 15.6 1.0 C A:ALA108 2.9 14.3 1.0 N A:ALA109 3.2 13.2 1.0 O A:SER117 3.2 16.3 0.4 CA A:ALA109 3.3 13.0 1.0 CB A:ALA108 3.4 17.4 1.0 N A:LEU110 3.4 12.7 1.0 C A:ALA109 3.5 12.9 1.0 C02 A:AQI201 3.5 22.7 0.5 O A:SER117 3.6 17.2 0.6 C07 A:AQI201 3.6 25.6 0.5 N A:THR119 3.7 14.1 0.6 CA A:THR118 3.7 16.0 1.0 OG1 A:THR119 3.7 20.0 0.4 CA A:ALA108 3.8 15.1 1.0 N A:THR119 3.8 15.6 0.4 C A:SER117 4.0 15.9 0.4 CG2 A:THR119 4.0 16.6 0.6 C A:SER117 4.0 16.3 0.6 C A:THR118 4.0 15.8 1.0 C08 A:AQI201 4.0 23.2 0.5 N A:THR118 4.2 15.9 1.0 CB A:LEU110 4.3 14.5 1.0 CB A:THR119 4.3 18.8 0.4 O A:ALA109 4.3 15.2 1.0 CA A:LEU110 4.4 12.8 1.0 CB A:THR119 4.5 16.6 0.6 CA A:THR119 4.6 14.2 0.6 CA A:THR119 4.6 16.1 0.4 N A:ALA108 4.7 14.6 1.0 O01 A:AQI201 4.7 25.6 0.5 CB A:ALA109 4.7 15.5 1.0 OG A:SER117 4.8 22.2 0.6 C09 A:AQI201 4.9 29.4 0.5 CB A:THR118 4.9 17.4 1.0 O A:THR119 4.9 16.2 0.6 CB A:SER117 4.9 20.2 0.6 OG1 A:THR118 5.0 18.6 1.0 C18 A:AQI201 5.0 31.9 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Wild Type Transthyretin in Complex with (3, 4-Dihydroxy-5-Nitrophenyl)-(3-Fluoro-5-Hydroxyphenyl)Methanone Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:18.3 occ:0.43 F05 B:AQI201 0.0 18.3 0.4 C04 B:AQI201 1.3 17.3 0.4 C03 B:AQI201 2.3 17.2 0.4 C06 B:AQI201 2.3 17.1 0.4 O B:ALA108 2.9 14.1 1.0 C B:ALA108 3.0 12.8 1.0 O B:SER117 3.0 15.6 0.3 N B:ALA109 3.2 12.7 1.0 CA B:ALA109 3.3 12.8 1.0 O B:SER117 3.4 16.2 0.7 CB B:ALA108 3.4 15.8 1.0 N B:LEU110 3.4 12.3 1.0 C B:ALA109 3.5 12.6 1.0 C02 B:AQI201 3.6 18.4 0.4 C07 B:AQI201 3.6 19.6 0.4 CA B:THR118 3.6 13.6 1.0 N B:THR119 3.6 13.6 0.6 N B:THR119 3.7 13.8 0.4 OG1 B:THR119 3.7 18.8 0.4 C B:SER117 3.8 14.9 0.3 CA B:ALA108 3.8 13.4 1.0 C B:SER117 3.9 14.0 0.7 C B:THR118 3.9 14.1 1.0 N B:THR118 4.1 13.8 1.0 CG2 B:THR119 4.1 17.0 0.6 C08 B:AQI201 4.1 18.6 0.4 CB B:LEU110 4.1 13.8 1.0 OG B:SER117 4.1 22.7 0.3 O B:ALA109 4.3 14.4 1.0 CB B:THR119 4.4 17.7 0.4 CA B:LEU110 4.4 12.3 1.0 CA B:THR119 4.6 14.1 0.4 CB B:THR119 4.6 17.0 0.6 CA B:THR119 4.6 13.7 0.6 O01 B:AQI201 4.7 21.0 0.4 CB B:ALA109 4.7 14.5 1.0 N B:ALA108 4.8 13.0 1.0 CB B:THR118 4.8 15.4 1.0 C09 B:AQI201 4.9 22.9 0.4 CB B:SER117 4.9 17.5 0.7 OG1 B:THR118 4.9 16.2 1.0 O B:THR118 4.9 15.4 1.0 O B:THR119 4.9 15.2 0.6 CA B:SER117 5.0 14.4 0.7 C18 B:AQI201 5.0 25.1 0.4

F.Pinheiro, I.Pallares, F.Peccati, A.Sanchez-Morales, N.Varejao, F.Bezerra, D.Ortega-Alarcon, D.Gonzalez, M.Osorio, S.Navarro, A.Velazquez-Campoy, M.R.Almeida, D.Reverter, F.Busque, R.Alibes, M.Sodupe, S.Ventura. Development of A Highly Potent Transthyretin Amyloidogenesis Inhibitor: Design, Synthesis, and Evaluation. J.Med.Chem. V. 65 14673 2022.
ISSN: ISSN 0022-2623
PubMed: 36306808
DOI: 10.1021/ACS.JMEDCHEM.2C01195