Fluorine in PDB 8pm9: Crystal Structure of Human Wild Type Transthyretin in Complex with Pitb (Pharmacokinetically Improved Ttr Binder)

The structure of Crystal Structure of Human Wild Type Transthyretin in Complex with Pitb (Pharmacokinetically Improved Ttr Binder), PDB code: 8pm9 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)	42.39 / 1.85
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	43.504, 64.089, 84.78, 90, 90, 90
R / Rfree (%)	19.3 / 21.9

The binding sites of Fluorine atom in the Crystal Structure of Human Wild Type Transthyretin in Complex with Pitb (Pharmacokinetically Improved Ttr Binder) (pdb code 8pm9). 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 Pitb (Pharmacokinetically Improved Ttr Binder), PDB code: 8pm9:
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 Pitb (Pharmacokinetically Improved Ttr Binder)


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 Pitb (Pharmacokinetically Improved Ttr Binder) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:41.9 occ:0.47 F05 A:ZP2201 0.0 41.9 0.5 C04 A:ZP2201 1.4 42.6 0.5 C03 A:ZP2201 2.3 45.3 0.5 C06 A:ZP2201 2.4 39.2 0.5 O A:ALA108 2.7 34.1 1.0 C A:ALA108 2.9 34.6 1.0 O A:SER117 3.0 28.5 0.4 N A:ALA109 3.2 25.3 1.0 CA A:ALA109 3.2 29.1 1.0 N A:LEU110 3.3 25.1 1.0 C A:ALA109 3.4 26.5 1.0 CB A:ALA108 3.4 30.3 1.0 C02 A:ZP2201 3.6 44.2 0.5 C07 A:ZP2201 3.6 43.9 0.5 N A:THR119 3.7 30.1 0.4 OG1 A:THR119 3.7 36.0 0.6 N A:THR119 3.7 30.0 0.6 O A:SER117 3.7 24.1 0.6 CA A:ALA108 3.8 28.9 1.0 CA A:THR118 3.8 35.0 1.0 C A:SER117 3.9 31.0 0.4 OG A:SER117 4.0 39.1 0.6 C A:SER117 4.1 33.6 0.6 C A:THR118 4.1 36.6 1.0 CG2 A:THR119 4.1 32.0 0.4 C08 A:ZP2201 4.1 42.6 0.5 CB A:THR119 4.1 30.9 0.6 O A:ALA109 4.2 28.2 1.0 CB A:LEU110 4.2 24.7 1.0 N A:THR118 4.2 31.9 1.0 CA A:LEU110 4.3 23.8 1.0 CB A:THR119 4.5 31.9 0.4 CA A:THR119 4.5 29.7 0.6 CA A:THR119 4.6 29.3 0.4 CB A:ALA109 4.7 28.4 1.0 N A:ALA108 4.7 31.8 1.0 O01 A:ZP2201 4.7 49.3 0.5 CB A:SER117 4.8 33.0 0.6 O A:THR119 4.9 31.7 0.4 C09 A:ZP2201 4.9 46.8 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Wild Type Transthyretin in Complex with Pitb (Pharmacokinetically Improved Ttr Binder)


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 Pitb (Pharmacokinetically Improved Ttr Binder) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:44.5 occ:0.52 F05 B:ZP2201 0.0 44.5 0.5 C04 B:ZP2201 1.4 49.5 0.5 C03 B:ZP2201 2.4 46.2 0.5 C06 B:ZP2201 2.4 51.0 0.5 O B:ALA108 2.8 31.9 1.0 O B:SER117 2.9 25.4 0.5 C B:ALA108 3.1 32.1 1.0 CA B:ALA109 3.2 23.2 1.0 N B:ALA109 3.3 26.2 1.0 N B:LEU110 3.3 26.9 1.0 O B:SER117 3.4 27.7 0.5 C B:ALA109 3.4 29.9 1.0 CA B:THR118 3.6 33.5 1.0 C02 B:ZP2201 3.6 49.4 0.5 C07 B:ZP2201 3.6 50.5 0.5 N B:THR119 3.6 31.9 0.5 C B:SER117 3.6 29.9 0.5 N B:THR119 3.7 31.6 0.5 CB B:ALA108 3.7 35.0 1.0 OG1 B:THR119 3.7 33.7 0.5 C B:SER117 3.8 30.2 0.5 C B:THR118 3.9 38.5 1.0 N B:THR118 4.0 31.0 1.0 CA B:ALA108 4.0 32.4 1.0 CB B:LEU110 4.1 25.3 1.0 CG2 B:THR119 4.1 33.2 0.5 C08 B:ZP2201 4.1 49.4 0.5 CB B:THR119 4.2 35.6 0.5 CA B:LEU110 4.3 23.3 1.0 O B:ALA109 4.3 29.2 1.0 CB B:SER117 4.6 33.8 0.5 CB B:THR119 4.6 35.2 0.5 CA B:THR119 4.6 31.7 0.5 OG B:SER117 4.6 42.3 0.5 CA B:THR119 4.7 31.5 0.5 CB B:ALA109 4.7 29.2 1.0 O01 B:ZP2201 4.8 53.7 0.5 CB B:THR118 4.8 35.4 1.0 CA B:SER117 4.8 32.6 0.5 CB B:SER117 4.8 33.8 0.5 CA B:SER117 4.8 32.4 0.5 O B:THR118 4.9 38.3 1.0 C09 B:ZP2201 4.9 52.1 0.5 N B:ALA108 4.9 29.7 1.0 OG1 B:THR118 5.0 37.3 1.0

F.Pinheiro, N.Varejao, A.Sanchez-Morales, F.Bezerra, S.Navarro, A.Velazquez-Campoy, F.Busque, M.R.Almeida, R.Alibes, D.Reverter, I.Pallares, S.Ventura. Pitb: A High Affinity Transthyretin Aggregation Inhibitor with Optimal Pharmacokinetic Properties. Eur.J.Med.Chem. V. 261 15837 2023.
ISSN: ISSN 0223-5234
PubMed: 37837673
DOI: 10.1016/J.EJMECH.2023.115837