Fluorine in PDB 8uv1: Structure of TDP1 Complexed with Compound IB01

The structure of Structure of TDP1 Complexed with Compound IB01, PDB code: 8uv1 was solved by G.T.Lountos, X.Z.Zhao, I.Barakat, W.Wang, K.Agama, M.R.Al Mahmud, Y.Pommier, T.R.Burke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.85 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.958, 105.022, 193.038, 90, 90, 90
R / Rfree (%)	16.3 / 19.2

The binding sites of Fluorine atom in the Structure of TDP1 Complexed with Compound IB01 (pdb code 8uv1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of TDP1 Complexed with Compound IB01, PDB code: 8uv1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of TDP1 Complexed with Compound IB01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of TDP1 Complexed with Compound IB01 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:66.1 occ:1.00 F12 A:XK6701 0.0 66.1 1.0 S09 A:XK6701 1.6 61.7 1.0 O10 A:XK6701 2.5 64.4 1.0 O11 A:XK6701 2.6 66.2 1.0 C08 A:XK6701 2.8 50.5 1.0 N06 A:XK6701 3.2 46.8 1.0 C07 A:XK6701 3.4 46.6 1.0 C13 A:XK6701 3.8 43.9 1.0 CB A:PHE259 4.1 33.3 1.0 CD1 A:PHE259 4.1 45.4 1.0 O A:PHE259 4.2 35.3 1.0 C05 A:XK6701 4.4 38.8 1.0 CG A:PHE259 4.5 41.1 1.0 C16 A:XK6701 4.7 40.0 1.0 CA A:PHE259 4.7 21.6 1.0 C A:PHE259 4.9 28.4 1.0

Fluorine binding site 2 out of 3 in the Structure of TDP1 Complexed with Compound IB01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of TDP1 Complexed with Compound IB01 within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:74.6 occ:1.00 F12 B:XK6701 0.0 74.6 1.0 S09 B:XK6701 1.6 71.0 1.0 O10 B:XK6701 2.5 63.4 1.0 O11 B:XK6701 2.5 75.2 1.0 C08 B:XK6701 2.8 68.6 1.0 N06 B:XK6701 3.2 65.3 1.0 C07 B:XK6701 3.4 67.4 1.0 C13 B:XK6701 3.8 62.7 1.0 CB B:PHE259 4.2 49.7 1.0 CD2 B:PHE259 4.3 58.4 1.0 C05 B:XK6701 4.4 62.8 1.0 O B:PHE259 4.5 43.6 1.0 C16 B:XK6701 4.7 59.4 1.0 CG B:PHE259 4.7 54.8 1.0

Fluorine binding site 3 out of 3 in the Structure of TDP1 Complexed with Compound IB01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of TDP1 Complexed with Compound IB01 within 5.0Å range: probe atom residue distance (Å) B Occ B:F704 b:97.5 occ:1.00 F12 B:XK6704 0.0 97.5 1.0 S09 B:XK6704 1.6 91.6 1.0 O B:HOH996 2.5 53.7 1.0 O10 B:XK6704 2.5 95.5 1.0 N06 B:XK6704 2.5 69.6 1.0 O11 B:XK6704 2.6 91.9 1.0 C08 B:XK6704 2.8 81.8 1.0 C07 B:XK6704 3.1 75.9 1.0 C05 B:XK6704 3.7 70.2 1.0 C13 B:XK6704 4.1 78.6 1.0 C16 B:XK6704 4.5 76.7 1.0 CG B:LYS175 4.5 34.7 1.0 C04 B:XK6704 4.9 74.3 1.0 O B:GLY173 5.0 30.4 1.0

G.T.Lountos, X.Z.Zhao, I.Barakat, W.Wang, K.Agama, M.R.Al Mahmud, Y.Pommier, T.R.Burke. Structure of TDP1 Complexed with Compound IB01 To Be Published.