Bromine in PDB 5s98: Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material, PDB code: 5s98 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)	54.65 / 1.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	82.014, 26.567, 55.522, 90, 100.16, 90
R / Rfree (%)	21.8 / 22.4

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material (pdb code 5s98). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material, PDB code: 5s98:

Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1501 b:22.1 occ:0.98 BR A:Y311501 0.0 22.1 1.0 C4 A:Y311501 1.9 17.8 1.0 C5 A:Y311501 2.8 16.2 1.0 C3 A:Y311501 2.9 16.4 1.0 CG1 A:VAL1345 3.6 14.3 1.0 CG2 A:VAL1345 3.8 14.0 1.0 CD2 A:TYR1395 3.8 11.2 1.0 CE2 A:TYR1350 4.0 13.3 1.0 CE2 A:TYR1395 4.0 11.5 1.0 CD2 A:TYR1350 4.0 12.7 1.0 O A:HOH1689 4.0 17.5 1.0 CE1 A:TYR1353 4.0 10.7 1.0 CZ A:TYR1350 4.0 13.3 1.0 C1 A:Y311501 4.1 15.4 1.0 N A:Y311501 4.1 15.4 1.0 O A:HOH1606 4.2 16.1 1.0 CG A:TYR1350 4.2 11.8 1.0 CE1 A:TYR1350 4.2 12.6 1.0 CD1 A:TYR1350 4.3 12.0 1.0 CB A:VAL1345 4.3 14.1 1.0 CD1 A:TYR1353 4.3 10.7 1.0 C2 A:Y311501 4.6 14.8 1.0 OH A:TYR1350 4.6 14.1 1.0 CG A:TYR1395 4.8 10.3 1.0 CZ A:TYR1353 4.9 11.2 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.