Fluorine in PDB 5qsa: Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778, PDB code: 5qsa was solved by J.A.Newman, A.E.Gavard, 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)	49.71 / 1.55
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	99.425, 99.425, 100.913, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 24.9

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778 (pdb code 5qsa). 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 G177D Variant in Complex with Z2856434778, PDB code: 5qsa:
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 G177D Variant in Complex with Z2856434778


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 G177D Variant in Complex with Z2856434778 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:26.7 occ:0.54 F A:K2P301 0.0 26.7 0.5 C7 A:K2P301 1.3 27.0 0.5 F1 A:K2P301 2.2 28.4 0.5 F2 A:K2P301 2.2 28.6 0.5 O2 A:K2P301 2.2 24.8 0.5 O A:GLY81 3.0 22.7 1.0 C6 A:K2P301 3.5 23.3 0.5 CB A:LEU42 3.8 24.0 1.0 CA A:LEU82 3.9 20.7 1.0 C A:GLY81 3.9 22.6 1.0 CD2 A:LEU82 3.9 21.2 1.0 CD1 A:LEU42 4.1 25.3 1.0 C5 A:K2P301 4.2 22.5 0.5 N A:LEU82 4.2 20.9 1.0 O A:K2P301 4.2 20.4 0.5 CG A:LEU42 4.3 24.7 1.0 CD2 A:LEU42 4.3 27.5 1.0 C1 A:K2P301 4.4 21.6 0.5 CA A:LEU42 4.5 25.0 1.0 C A:K2P301 4.6 22.6 0.5 OH A:TYR88 4.7 21.4 1.0 C A:LEU82 4.7 20.6 1.0 N A:ASP83 4.8 20.5 1.0 N A:LEU42 4.8 25.8 1.0 CB A:LEU82 4.8 21.6 1.0 CG A:LEU82 4.8 20.9 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778


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 G177D Variant in Complex with Z2856434778 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.4 occ:0.54 F1 A:K2P301 0.0 28.4 0.5 C7 A:K2P301 1.4 27.0 0.5 F2 A:K2P301 2.1 28.6 0.5 F A:K2P301 2.2 26.7 0.5 O2 A:K2P301 2.2 24.8 0.5 C6 A:K2P301 2.8 23.3 0.5 C A:K2P301 3.1 22.6 0.5 C1 A:K2P301 3.2 21.6 0.5 O A:K2P301 3.2 20.4 0.5 O1 A:K2P301 3.6 21.9 0.5 C5 A:K2P301 3.9 22.5 0.5 CE A:MET181 4.3 28.5 0.5 C2 A:K2P301 4.4 21.3 0.5 O A:GLY81 4.8 22.7 1.0 C4 A:K2P301 4.9 22.1 0.5 OH A:TYR88 5.0 21.4 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human Brachyury G177D Variant in Complex with Z2856434778


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 G177D Variant in Complex with Z2856434778 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.6 occ:0.54 F2 A:K2P301 0.0 28.6 0.5 C7 A:K2P301 1.3 27.0 0.5 F1 A:K2P301 2.1 28.4 0.5 F A:K2P301 2.2 26.7 0.5 O2 A:K2P301 2.3 24.8 0.5 C6 A:K2P301 2.7 23.3 0.5 C5 A:K2P301 2.9 22.5 0.5 CD2 A:LEU42 3.3 27.5 1.0 C1 A:K2P301 3.7 21.6 0.5 CB A:LEU42 3.8 24.0 1.0 CG A:LEU42 4.0 24.7 1.0 C4 A:K2P301 4.0 22.1 0.5 CE A:MET181 4.1 28.5 0.5 CG2 A:THR183 4.2 21.1 0.5 C A:K2P301 4.4 22.6 0.5 CD1 A:LEU42 4.4 25.3 1.0 C2 A:K2P301 4.7 21.3 0.5 O A:K2P301 4.7 20.4 0.5 CD2 A:LEU82 4.7 21.2 1.0 C3 A:K2P301 4.8 21.4 0.5

J.A.Newman, A.E.Gavard, 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.