Fluorine in PDB 5qs2: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160, PDB code: 5qs2 was solved by J.A.Newman, A.E.Gavard, A.Fernandez-Cid, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.93 / 1.68
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.290, 60.290, 110.020, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 24.4

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160 also contains other interesting chemical elements:

Cadmium

(Cd)

5 atoms

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160 (pdb code 5qs2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160, PDB code: 5qs2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:61.7 occ:0.70 F A:LV4306 0.0 61.7 0.7 C7 A:LV4306 1.3 66.0 0.7 F2 A:LV4306 2.1 68.1 0.7 F1 A:LV4306 2.1 65.3 0.7 O A:LV4306 2.2 65.0 0.7 NH1 A:ARG180 2.6 71.5 0.7 CZ A:ARG180 3.4 73.4 0.7 C3 A:LV4306 3.5 60.8 0.7 O A:HOH429 3.5 20.6 1.0 NE A:ARG180 3.9 70.3 0.7 C2 A:LV4306 4.2 61.8 0.7 NH2 A:ARG180 4.2 74.3 0.7 N A:LV4306 4.4 61.8 0.7 C4 A:LV4306 4.5 60.6 0.7 O A:HOH467 5.0 47.5 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:65.3 occ:0.70 F1 A:LV4306 0.0 65.3 0.7 C7 A:LV4306 1.3 66.0 0.7 F2 A:LV4306 2.1 68.1 0.7 F A:LV4306 2.1 61.7 0.7 O A:LV4306 2.2 65.0 0.7 C3 A:LV4306 2.9 60.8 0.7 C2 A:LV4306 3.0 61.8 0.7 NH1 A:ARG180 4.1 71.5 0.7 C4 A:LV4306 4.2 60.6 0.7 C1 A:LV4306 4.3 58.4 0.7 N A:LV4306 4.8 61.8 0.7 O A:HOH429 4.9 20.6 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z291279160 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:68.1 occ:0.70 F2 A:LV4306 0.0 68.1 0.7 C7 A:LV4306 1.3 66.0 0.7 F A:LV4306 2.1 61.7 0.7 F1 A:LV4306 2.1 65.3 0.7 O A:LV4306 2.2 65.0 0.7 C3 A:LV4306 2.8 60.8 0.7 NH1 A:ARG180 2.8 71.5 0.7 C2 A:LV4306 2.9 61.8 0.7 O A:HOH467 3.4 47.5 1.0 O A:HOH429 3.8 20.6 1.0 C4 A:LV4306 4.0 60.6 0.7 CZ A:ARG180 4.1 73.4 0.7 C1 A:LV4306 4.2 58.4 0.7 N A:LV4306 4.5 61.8 0.7 NH2 A:ARG180 4.8 74.3 0.7 NE A:ARG180 4.9 70.3 0.7 C5 A:LV4306 5.0 57.8 0.7

J.A.Newman, A.E.Gavard, A.Fernandez-Cid, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Pandda Analysis Group Deposition To Be Published.