Fluorine in PDB 5qrn: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z54226006

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z54226006, PDB code: 5qrn 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)	52.67 / 1.62
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	59.823, 59.823, 110.552, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 25.3

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z54226006 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 Z54226006 (pdb code 5qrn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z54226006, PDB code: 5qrn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z54226006


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 Z54226006 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:66.3 occ:0.68 F A:NX7306 0.0 66.3 0.7 C A:NX7306 1.3 63.8 0.7 C1 A:NX7306 2.3 62.9 0.7 C5 A:NX7306 2.4 60.3 0.7 C6 A:NX7306 2.9 62.2 0.7 O A:NX7306 3.1 66.6 0.7 C2 A:NX7306 3.6 61.0 0.7 C4 A:NX7306 3.6 59.5 0.7 N A:NX7306 3.9 58.7 0.7 C3 A:NX7306 4.1 59.1 0.7 C10 A:NX7306 4.5 56.9 0.7 CD1 A:ILE125 4.7 42.8 1.0 F1 A:NX7306 4.7 52.1 0.7

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury in Complex with Z54226006


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 Z54226006 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:52.1 occ:0.68 F1 A:NX7306 0.0 52.1 0.7 C4 A:NX7306 1.4 59.5 0.7 C5 A:NX7306 2.4 60.3 0.7 C3 A:NX7306 2.4 59.1 0.7 C6 A:NX7306 2.8 62.2 0.7 OG A:SER89 2.8 33.7 1.0 C10 A:NX7306 2.9 56.9 0.7 N A:NX7306 2.9 58.7 0.7 CB A:SER89 3.6 30.6 1.0 C A:NX7306 3.7 63.8 0.7 C2 A:NX7306 3.7 61.0 0.7 O A:NX7306 3.7 66.6 0.7 CB A:SER129 3.9 29.0 0.7 CG2 A:ILE125 4.0 31.3 1.0 C7 A:NX7306 4.1 58.0 0.7 C1 A:NX7306 4.2 62.9 0.7 N A:PRO130 4.2 32.9 0.7 C9 A:NX7306 4.3 57.8 0.7 CD A:PRO130 4.3 36.1 0.7 C A:SER129 4.3 31.8 0.7 CB A:PRO130 4.5 35.0 0.7 CA A:PRO130 4.6 33.3 0.7 O A:SER129 4.6 32.0 0.7 F A:NX7306 4.7 66.3 0.7 CA A:SER129 4.8 29.9 0.7 CG A:PRO130 4.8 35.7 0.7 CA A:SER89 4.8 28.7 1.0 C8 A:NX7306 4.9 58.0 0.7 OG A:SER129 5.0 25.6 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.