Bromine in PDB 5rjj: Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833, PDB code: 5rjj was solved by H.Grosjean, A.Aimon, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, C.H.Arrowsmith, A.Edwards, C.Bountra, F.Von Delft, P.C.Biggin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.25 / 1.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.754, 27.312, 56.019, 90.00, 100.01, 90.00
R / Rfree (%)	17.8 / 19.7

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833 (pdb code 5rjj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833, PDB code: 5rjj:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833


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 Ncl-00023833 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1501 b:17.5 occ:0.59 BR1 A:HH81501 0.0 17.5 0.6 C1 A:HH81501 1.9 13.0 0.6 C2 A:HH81501 2.8 12.0 0.6 C8 A:HH81501 2.9 11.9 0.6 C7 A:HH81501 3.2 12.8 0.6 O A:HOH1835 3.3 28.0 1.0 O A:HOH1726 3.7 15.4 1.0 O A:HOH1776 3.8 35.2 1.0 OG A:SER1401 4.0 21.9 1.0 CD A:PRO1397 4.1 13.3 1.0 O A:HOH1682 4.1 21.7 1.0 C3 A:HH81501 4.1 11.0 0.6 C4 A:HH81501 4.2 11.6 0.6 CD1 A:ILE1403 4.5 13.6 1.0 CE1 A:TYR1350 4.5 14.6 1.0 CE2 A:TYR1395 4.6 14.5 1.0 C6 A:HH81501 4.6 13.3 0.6 N1 A:HH81501 4.7 10.5 0.6 CB A:ILE1403 4.7 10.6 1.0 CD2 A:TYR1395 4.7 13.4 1.0 CG A:PRO1397 4.8 15.2 1.0

Bromine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Ncl-00023833 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1502 b:36.2 occ:0.59 BR1 A:HH81502 0.0 36.2 0.6 CB A:CYS1335 1.9 21.4 1.0 C1 A:HH81502 2.0 34.7 0.6 SG A:CYS1335 2.5 31.8 1.0 C2 A:HH81502 2.8 34.3 0.6 C8 A:HH81502 2.9 33.7 0.6 CA A:CYS1335 3.1 19.2 1.0 C7 A:HH81502 3.2 33.2 0.6 O A:LEU1331 3.4 15.6 1.0 N A:CYS1335 3.6 19.4 1.0 O A:HOH1768 3.6 31.8 1.0 O A:HOH1842 3.7 71.0 1.0 O A:HOH1811 3.9 35.9 1.0 C3 A:HH81502 4.1 33.7 0.6 C4 A:HH81502 4.2 33.3 0.6 O A:ILE1332 4.3 14.0 1.0 C A:LEU1331 4.3 14.9 1.0 C A:CYS1335 4.3 16.5 1.0 CE2 A:PHE1413 4.4 15.1 1.0 CA A:ILE1332 4.4 13.4 1.0 CD2 A:PHE1413 4.5 13.6 1.0 CD1 A:LEU1410 4.6 16.4 1.0 C6 A:HH81502 4.6 33.0 0.6 C A:GLN1334 4.6 21.2 1.0 CZ A:PHE1413 4.6 15.0 1.0 N1 A:HH81502 4.7 33.4 0.6 C A:ILE1332 4.7 14.5 1.0 N A:ILE1332 4.8 13.5 1.0 O A:CYS1335 4.9 15.3 1.0 CG A:PHE1413 4.9 11.8 1.0

H.Grosjean, A.Aimon, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, C.H.Arrowsmith, A.Edwards, C.Bountra, F.Von Delft, P.C.Biggin. Pandda Analysis Group Deposition of Ground-State Model To Be Published.