Fluorine in PDB 3p3t: Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole

The structure of Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole, PDB code: 3p3t 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 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.009, 85.371, 64.006, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.9

The binding sites of Fluorine atom in the Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole (pdb code 3p3t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole, PDB code: 3p3t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F128 b:23.4 occ:0.25 FAC A:3M3128 0.0 23.4 0.2 CAN A:3M3128 1.4 22.2 0.2 CAF A:3M3128 2.4 23.0 0.2 CAQ A:3M3128 2.4 21.9 0.2 OAM A:3M3128 2.6 21.6 0.2 CB A:ALA108 3.1 16.4 1.0 CAD A:3M3128 3.6 24.3 0.2 CAG A:3M3128 3.7 23.3 0.2 CG2 A:THR119 3.7 16.6 1.0 CAI A:3M3128 3.9 21.1 0.2 CG2 A:VAL121 3.9 22.4 1.0 CAI A:3M3128 4.0 21.1 0.2 CAE A:3M3128 4.1 23.3 0.2 CAH A:3M3128 4.2 19.5 0.2 CA A:ALA108 4.4 13.8 1.0 CAJ A:3M3128 4.5 16.6 0.2 CG2 A:THR106 4.6 19.6 1.0 N A:ALA108 4.6 14.5 1.0 CAH A:3M3128 4.7 19.5 0.2

Fluorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F128 b:23.4 occ:0.25 FAC A:3M3128 0.0 23.4 0.2 CAN A:3M3128 1.4 22.2 0.2 CAF A:3M3128 2.4 23.0 0.2 CAQ A:3M3128 2.4 21.9 0.2 OAM A:3M3128 2.6 21.6 0.2 CD1 A:LEU17 2.8 22.5 1.0 CAD A:3M3128 3.6 24.3 0.2 CAG A:3M3128 3.7 23.3 0.2 CAI A:3M3128 3.9 21.1 0.2 CAI A:3M3128 4.0 21.1 0.2 CAE A:3M3128 4.1 23.3 0.2 CG A:LEU17 4.2 15.9 1.0 CAH A:3M3128 4.2 19.5 0.2 CD2 A:LEU17 4.4 20.5 1.0 CAJ A:3M3128 4.5 16.6 0.2 CAH A:3M3128 4.7 19.5 0.2

Fluorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:F128 b:26.0 occ:0.25 FAC B:3M3128 0.0 26.0 0.2 CAN B:3M3128 1.3 24.5 0.2 CAF B:3M3128 2.4 25.2 0.2 CAQ B:3M3128 2.4 24.9 0.2 CAI B:3M3128 2.7 29.0 0.2 OAM B:3M3128 2.9 22.7 0.2 CB B:ALA108 3.1 19.7 1.0 CG2 B:VAL121 3.4 26.5 1.0 CAD B:3M3128 3.6 26.8 0.2 CAG B:3M3128 3.6 25.8 0.2 CG2 B:THR119 4.0 20.1 1.0 CAE B:3M3128 4.1 26.8 0.2 CAH B:3M3128 4.2 24.7 0.2 CG2 B:THR106 4.3 24.7 1.0 CA B:ALA108 4.5 18.8 1.0 CAG B:3M3128 4.5 25.8 0.2 OAM B:3M3128 4.5 22.7 0.2 CB B:VAL121 4.6 23.0 1.0 N B:ALA108 4.6 18.5 1.0 CAJ B:3M3128 4.6 20.9 0.2 CD B:LYS15 4.8 31.8 0.5 CAH B:3M3128 4.9 24.7 0.2

Fluorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Transthyretin (Ttr) Complexed with 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:F128 b:26.0 occ:0.25 FAC B:3M3128 0.0 26.0 0.2 CAN B:3M3128 1.3 24.5 0.2 CAF B:3M3128 2.4 25.2 0.2 CAQ B:3M3128 2.4 24.9 0.2 CAI B:3M3128 2.7 29.0 0.2 OAM B:3M3128 2.9 22.7 0.2 CD1 B:LEU17 3.3 22.7 1.0 CAD B:3M3128 3.6 26.8 0.2 CAG B:3M3128 3.6 25.8 0.2 CAE B:3M3128 4.1 26.8 0.2 CAH B:3M3128 4.2 24.7 0.2 CAG B:3M3128 4.5 25.8 0.2 OAM B:3M3128 4.5 22.7 0.2 CG B:LEU17 4.5 19.1 1.0 CAJ B:3M3128 4.6 20.9 0.2 CD2 B:LEU17 4.7 23.5 1.0 CE B:LYS15 4.9 29.0 0.5 CAH B:3M3128 4.9 24.7 0.2

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