Fluorine in PDB 5s91: Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative, PDB code: 5s91 was solved by H.Grosjean, A.Aimon, S.Hassel-Hart, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, P.C.Biggin, J.Spencer, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.94 / 1.29
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.299, 26.852, 55.669, 90, 100.93, 90
R / Rfree (%)	18.2 / 21.1

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative (pdb code 5s91). 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 Phip in Complex with Z198194396 Synthetic Derivative, PDB code: 5s91:
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 Phip in Complex with Z198194396 Synthetic Derivative


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 Phip in Complex with Z198194396 Synthetic Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:20.1 occ:0.49 F A:Y1S1501 0.0 20.1 0.5 C2 A:Y1S1501 1.3 18.7 0.5 F2 A:Y1S1501 2.1 19.8 0.5 F1 A:Y1S1501 2.1 21.6 0.5 C1 A:Y1S1501 2.3 17.8 0.5 N A:Y1S1501 3.6 15.6 0.5 O A:HOH1702 3.9 32.1 1.0 O A:HOH1613 3.9 41.8 1.0 O A:PRO1344 4.0 16.6 0.5 O A:HOH1630 4.2 18.1 0.5 O A:Y1S1501 4.4 15.0 0.5 C A:Y1S1501 4.5 14.8 0.5 CB A:GLN1343 4.5 17.9 0.5 O A:GLN1343 4.6 15.2 0.5 O A:HOH1717 4.8 16.2 0.5 O A:PRO1340 4.8 14.8 0.5 C A:GLN1343 4.9 15.5 0.5

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative


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 Phip in Complex with Z198194396 Synthetic Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:21.6 occ:0.49 F1 A:Y1S1501 0.0 21.6 0.5 C2 A:Y1S1501 1.3 18.7 0.5 F2 A:Y1S1501 2.1 19.8 0.5 F A:Y1S1501 2.1 20.1 0.5 C1 A:Y1S1501 2.3 17.8 0.5 N A:Y1S1501 2.8 15.6 0.5 O A:PRO1340 3.1 14.8 0.5 CA A:PRO1340 3.2 15.7 0.5 O A:HOH1702 3.3 32.1 1.0 C A:PRO1340 3.4 15.3 0.5 O A:GLU1339 3.5 17.3 0.5 C A:Y1S1501 3.9 14.8 0.5 N A:PRO1340 4.1 16.6 0.5 C A:GLU1339 4.1 17.6 0.5 O A:Y1S1501 4.3 15.0 0.5 CB A:PRO1340 4.3 16.2 0.5 N A:PHE1341 4.5 15.2 0.5 O A:GLN1343 4.6 15.2 0.5 N1 A:Y1S1501 4.9 13.8 0.5 N A:GLN1343 4.9 15.6 0.5 N A:ARG1342 5.0 14.5 0.5

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z198194396 Synthetic Derivative


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 Phip in Complex with Z198194396 Synthetic Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:19.8 occ:0.49 F2 A:Y1S1501 0.0 19.8 0.5 C2 A:Y1S1501 1.3 18.7 0.5 F1 A:Y1S1501 2.1 21.6 0.5 F A:Y1S1501 2.1 20.1 0.5 C1 A:Y1S1501 2.3 17.8 0.5 N A:Y1S1501 2.9 15.6 0.5 O A:Y1S1501 3.0 15.0 0.5 O A:HOH1717 3.2 16.2 0.5 C A:Y1S1501 3.2 14.8 0.5 O A:HOH1630 3.5 18.1 0.5 O A:HOH1604 3.5 35.8 1.0 N1 A:Y1S1501 4.4 13.8 0.5 O A:PRO1340 4.5 14.8 0.5 CA A:PRO1340 4.6 15.7 0.5 OE1 A:GLU1349 4.6 26.7 0.5 O A:HOH1702 4.9 32.1 1.0

H.Grosjean, A.Aimon, S.Hart, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, P.C.Biggin, J.Spencer, F.Von Delft. Crystal Structures of the Second Bromodomain of Pleckstrin Homology Domain Interacting Protein (Phip) in Space Group C2 Soaked with Crude Reaction Mixtures To Be Published.