Fluorine in PDB 3p3r: Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone

The structure of Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone, PDB code: 3p3r was solved by S.Connelly, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.848, 84.914, 64.350, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18

The binding sites of Fluorine atom in the Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone (pdb code 3p3r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone, PDB code: 3p3r:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone within 5.0Å range: probe atom residue distance (Å) B Occ A:F128 b:26.9 occ:0.25 FAF A:3M1128 0.0 26.9 0.2 CAI A:3M1128 1.0 22.8 0.2 CAO A:3M1128 1.0 21.7 0.2 CAO A:3M1128 1.3 21.7 0.2 CAR A:3M1128 1.7 22.1 0.2 CAG A:3M1128 1.7 21.8 0.2 CAH A:3M1128 2.0 18.1 0.2 CAJ A:3M1128 2.1 17.4 0.2 FAF A:3M1128 2.2 26.9 0.2 CAR A:3M1128 2.4 22.1 0.2 CAI A:3M1128 2.4 22.8 0.2 OAA A:3M1128 2.7 24.2 0.2 CAM A:3M1128 2.8 23.0 0.2 CAM A:3M1128 3.0 23.0 0.2 OAA A:3M1128 3.5 24.2 0.2 CAJ A:3M1128 3.6 17.4 0.2 CAG A:3M1128 3.6 21.8 0.2 O A:HOH161 4.0 60.1 1.0 CAH A:3M1128 4.1 18.1 0.2 CAQ A:3M1128 4.1 21.4 0.2 CAQ A:3M1128 4.2 21.4 0.2 CD2 A:LEU110 4.3 18.2 1.0 OG A:SER117 4.6 19.0 0.5 CAK A:3M1128 4.7 21.7 0.2 CAL A:3M1128 4.9 23.6 0.2 CAK A:3M1128 4.9 21.7 0.2 CB A:SER117 5.0 12.7 0.2

Fluorine binding site 2 out of 4 in the Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone within 5.0Å range: probe atom residue distance (Å) B Occ A:F128 b:26.9 occ:0.25 FAF A:3M1128 0.0 26.9 0.2 CAI A:3M1128 1.0 22.8 0.2 CAO A:3M1128 1.0 21.7 0.2 CAO A:3M1128 1.3 21.7 0.2 CAR A:3M1128 1.7 22.1 0.2 CAG A:3M1128 1.7 21.8 0.2 CAH A:3M1128 2.0 18.1 0.2 CAJ A:3M1128 2.1 17.4 0.2 FAF A:3M1128 2.2 26.9 0.2 CAR A:3M1128 2.4 22.1 0.2 CAI A:3M1128 2.4 22.8 0.2 OAA A:3M1128 2.7 24.2 0.2 CAM A:3M1128 2.8 23.0 0.2 CAM A:3M1128 3.0 23.0 0.2 OG A:SER117 3.1 19.0 0.5 CB A:LEU110 3.5 12.7 1.0 OAA A:3M1128 3.5 24.2 0.2 CAJ A:3M1128 3.6 17.4 0.2 CAG A:3M1128 3.6 21.8 0.2 CB A:SER117 3.8 12.7 0.2 CD2 A:LEU110 3.9 18.2 1.0 O A:HOH161 3.9 60.1 1.0 OG A:SER117 4.0 13.5 0.2 CAH A:3M1128 4.1 18.1 0.2 CB A:SER117 4.1 12.4 0.2 CAQ A:3M1128 4.1 21.4 0.2 CAQ A:3M1128 4.2 21.4 0.2 CG A:LEU110 4.3 13.4 1.0 CG2 A:THR119 4.4 12.9 0.5 CB A:SER117 4.4 13.1 0.5 N A:LEU110 4.4 10.7 1.0 CA A:LEU110 4.6 10.8 1.0 O A:SER117 4.6 13.8 1.0 CAK A:3M1128 4.7 21.7 0.2 OG1 A:THR119 4.8 21.9 0.5 C A:SER117 4.8 12.4 1.0 CAL A:3M1128 4.9 23.6 0.2 CAK A:3M1128 4.9 21.7 0.2

Fluorine binding site 3 out of 4 in the Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone within 5.0Å range: probe atom residue distance (Å) B Occ B:F128 b:24.4 occ:0.25 FAF B:3M1128 0.0 24.4 0.2 CAO B:3M1128 0.9 23.1 0.2 CAI B:3M1128 1.2 22.0 0.2 CAO B:3M1128 1.4 23.1 0.2 CAR B:3M1128 1.6 21.5 0.2 FAF B:3M1128 1.9 24.4 0.2 CAG B:3M1128 2.1 17.4 0.2 CAJ B:3M1128 2.2 20.0 0.2 CAR B:3M1128 2.3 21.5 0.2 CAH B:3M1128 2.4 18.6 0.2 CAI B:3M1128 2.4 22.0 0.2 OAA B:3M1128 2.6 22.1 0.2 CAM B:3M1128 2.7 21.8 0.2 CAM B:3M1128 2.8 21.8 0.2 OAA B:3M1128 3.2 22.1 0.2 OG B:SER117 3.2 8.2 0.1 CB B:LEU110 3.5 13.7 1.0 CAJ B:3M1128 3.6 20.0 0.2 CAG B:3M1128 3.7 17.4 0.2 CD2 B:LEU110 3.8 19.8 1.0 O B:HOH169 4.0 26.9 0.5 OG B:SER117 4.0 19.5 0.5 CAH B:3M1128 4.1 18.6 0.2 CB B:SER117 4.1 14.7 0.5 CAQ B:3M1128 4.1 20.6 0.2 CAQ B:3M1128 4.1 20.6 0.2 OG1 B:THR119 4.3 17.6 0.5 CG B:LEU110 4.3 14.8 1.0 CB B:SER117 4.4 13.7 0.4 CB B:SER117 4.5 11.7 0.1 N B:LEU110 4.6 12.5 1.0 CA B:LEU110 4.7 12.3 1.0 CAK B:3M1128 4.7 22.0 0.2 O B:SER117 4.8 14.2 1.0 CAK B:3M1128 4.9 22.0 0.2 CAL B:3M1128 4.9 23.3 0.2 C B:SER117 5.0 12.8 1.0

Fluorine binding site 4 out of 4 in the Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Transthyretin in Complex with (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)Methanone within 5.0Å range: probe atom residue distance (Å) B Occ B:F128 b:24.4 occ:0.25 FAF B:3M1128 0.0 24.4 0.2 CAO B:3M1128 0.9 23.1 0.2 CAI B:3M1128 1.2 22.0 0.2 CAO B:3M1128 1.4 23.1 0.2 CAR B:3M1128 1.6 21.5 0.2 FAF B:3M1128 1.9 24.4 0.2 CAG B:3M1128 2.1 17.4 0.2 CAJ B:3M1128 2.2 20.0 0.2 CAR B:3M1128 2.3 21.5 0.2 CAH B:3M1128 2.4 18.6 0.2 CAI B:3M1128 2.4 22.0 0.2 OAA B:3M1128 2.6 22.1 0.2 CAM B:3M1128 2.7 21.8 0.2 CAM B:3M1128 2.8 21.8 0.2 OAA B:3M1128 3.2 22.1 0.2 CAJ B:3M1128 3.6 20.0 0.2 CAG B:3M1128 3.7 17.4 0.2 O B:HOH169 4.1 26.9 0.5 CAH B:3M1128 4.1 18.6 0.2 CAQ B:3M1128 4.1 20.6 0.2 CAQ B:3M1128 4.1 20.6 0.2 CD2 B:LEU110 4.3 19.8 1.0 OG B:SER117 4.5 8.2 0.1 CAK B:3M1128 4.7 22.0 0.2 CAK B:3M1128 4.9 22.0 0.2 OG1 B:THR119 4.9 17.6 0.5 OG B:SER117 4.9 19.5 0.5 CAL B:3M1128 4.9 23.3 0.2 CB B:LEU110 5.0 13.7 1.0

M.M.Alhamadsheh, S.Connelly, A.Cho, N.Reixach, E.T.Powers, D.W.Pan, I.A.Wilson, J.W.Kelly, I.A.Graef. Potent Kinetic Stabilizers That Prevent Transthyretin-Mediated Cardiomyocyte Proteotoxicity. Sci Transl Med V. 3 7RA81 2011.
ISSN: ISSN 1946-6234
PubMed: 21865539
DOI: 10.1126/SCITRANSLMED.3002473