Chlorine in PDB 5s8x: 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: 5s8x 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)	55.18 / 1.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.188, 26.92, 56.125, 90, 100.53, 90
R / Rfree (%)	19.3 / 20.7

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material (pdb code 5s8x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Starting Material, PDB code: 5s8x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1501 b:21.1 occ:0.36 CL4 A:34Z1501 0.0 21.1 0.4 C4 A:34Z1501 1.7 20.0 0.4 C5 A:34Z1501 2.7 19.6 0.4 C3 A:34Z1501 2.7 19.3 0.4 O A:HOH1611 2.8 16.6 1.0 CL3 A:34Z1501 3.1 18.9 0.4 C6 A:34Z1501 4.0 19.2 0.4 CD2 A:TYR1395 4.0 17.8 1.0 C2 A:34Z1501 4.0 18.8 0.4 CG2 A:ILE1403 4.2 15.4 1.0 CA A:SER1392 4.3 12.0 1.0 CG2 A:VAL1345 4.4 22.5 1.0 CE1 A:TYR1353 4.4 15.0 1.0 OG A:SER1392 4.5 14.3 1.0 C1 A:34Z1501 4.5 18.7 0.4 O A:HOH1662 4.5 17.3 1.0 CB A:TYR1395 4.5 14.3 1.0 CB A:SER1392 4.6 12.2 1.0 CG A:TYR1395 4.7 15.8 1.0 CE1 A:PHE1341 4.8 13.9 1.0 OH A:TYR1353 4.8 15.4 1.0 CE2 A:TYR1395 4.8 19.0 1.0 O A:HOH1733 4.9 28.0 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl1501 b:18.9 occ:0.36 CL3 A:34Z1501 0.0 18.9 0.4 C3 A:34Z1501 1.7 19.3 0.4 C2 A:34Z1501 2.7 18.8 0.4 C4 A:34Z1501 2.7 20.0 0.4 OG A:SER1392 2.7 14.3 1.0 O A:SER1392 2.9 12.6 1.0 CL4 A:34Z1501 3.1 21.1 0.4 CA A:SER1392 3.4 12.0 1.0 C A:SER1392 3.5 12.8 1.0 CB A:SER1392 3.6 12.2 1.0 CB A:THR1396 3.8 14.0 1.0 CG2 A:ILE1403 3.9 15.4 1.0 N A:THR1396 3.9 13.7 1.0 C1 A:34Z1501 4.0 18.7 0.4 C5 A:34Z1501 4.0 19.6 0.4 CA A:THR1396 4.0 13.9 1.0 N A:TYR1404 4.1 12.1 1.0 CB A:TYR1404 4.2 13.0 1.0 CA A:TYR1404 4.2 12.5 1.0 OG1 A:THR1396 4.3 13.4 1.0 CB A:ILE1403 4.4 14.4 1.0 C6 A:34Z1501 4.5 19.2 0.4 C A:ILE1403 4.5 12.6 1.0 C A:TYR1395 4.6 13.7 1.0 O A:HOH1611 4.7 16.6 1.0 N A:LYS1393 4.7 12.6 1.0 CB A:TYR1395 4.8 14.3 1.0 N A:SER1392 4.8 11.7 1.0 OG A:SER1401 4.9 23.8 1.0 CD2 A:TYR1395 4.9 17.8 1.0 CG2 A:THR1396 4.9 15.2 1.0 O A:ILE1403 5.0 12.1 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.