Chlorine in PDB 5qi6: Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000597A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000597A, PDB code: 5qi6 was solved by M.Schuller, R.Talon, T.Krojer, J.Brandao-Neto, A.Douangamath, R.Zhang, F.Von Delft, H.Schuler, B.Kessler, S.Knapp, C.Bountra, C.H.Arrowsmith, A.Edwards, J.Elkins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.59 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.541, 41.544, 111.064, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 21

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000597A (pdb code 5qi6). 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 Human PARP14 Macrodomain 3 in Complex with FMOPL000597A, PDB code: 5qi6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000597A


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 Human PARP14 Macrodomain 3 in Complex with FMOPL000597A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:14.8 occ:1.00 O A:HOH1665 3.1 27.3 1.0 OG A:SER1247 3.2 11.5 1.0 O A:HOH1677 3.4 20.2 1.0 N A:GLY1334 3.4 14.7 1.0 CA A:GLY1332 3.5 11.2 1.0 N A:GLY1332 3.6 10.4 1.0 C A:GLY1332 3.6 11.7 1.0 CA A:GLY1334 3.7 15.7 1.0 N A:ALA1336 3.8 15.3 1.0 N A:ASN1335 3.8 15.8 0.5 CB A:ALA1336 3.9 14.4 1.0 C A:GLY1334 3.9 15.6 1.0 CA A:GLY1303 4.0 10.6 1.0 N A:THR1333 4.0 12.0 1.0 O A:GLY1332 4.0 12.0 1.0 CB A:SER1247 4.1 11.2 1.0 O A:HOH1614 4.2 31.2 1.0 O A:HOH1545 4.4 20.8 1.0 O A:SER1247 4.5 12.1 1.0 CA A:ALA1336 4.5 14.5 1.0 C A:THR1333 4.6 14.6 1.0 C A:GLY1303 4.6 10.7 1.0 O A:GLY1334 4.7 14.7 1.0 CA A:ASN1335 4.8 16.1 0.5 C A:SER1247 4.8 11.1 1.0 C A:ASN1335 4.8 15.6 0.5 O A:HOH1671 4.8 26.4 1.0 O A:GLY1303 4.8 11.0 1.0 C A:ILE1331 4.8 9.9 1.0 CA A:THR1333 4.9 13.3 1.0 N A:GLY1303 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000597A


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 Human PARP14 Macrodomain 3 in Complex with FMOPL000597A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1402 b:9.1 occ:1.00 O A:HOH1654 3.1 18.5 1.0 O A:HOH1575 3.3 10.2 1.0 O A:HOH1638 3.3 13.1 1.0 N A:PHE1371 3.4 10.8 1.0 N A:ALA1330 3.4 8.3 1.0 CB A:ALA1330 3.8 9.0 1.0 CA A:ILE1370 3.9 10.1 1.0 CB A:PHE1371 4.0 12.9 1.0 CB A:PRO1329 4.0 8.3 1.0 CA A:ALA1330 4.1 8.6 1.0 C A:ILE1370 4.1 10.4 1.0 CG2 A:VAL1258 4.2 15.7 1.0 CA A:PHE1371 4.3 11.9 1.0 CA A:PRO1329 4.3 8.2 1.0 O A:VAL1369 4.3 9.7 1.0 OG1 A:THR1333 4.3 13.1 1.0 C A:PRO1329 4.3 8.0 1.0 CG2 A:ILE1370 4.4 10.6 1.0 O A:ALA1330 4.5 9.3 1.0 C A:ALA1330 4.6 8.7 1.0 CB A:ILE1370 4.7 10.1 1.0 O A:HOH1631 4.8 23.4 1.0 N A:ILE1370 5.0 9.7 1.0

M.Schuller, R.Talon, T.Krojer, J.Brandao-Neto, A.Douangamath, R.Zhang, F.Von Delft, H.Schuler, B.Kessler, S.Knapp, C.Bountra, C.H.Arrowsmith, A.Edwards, J.Elkins. Pandda Analysis Group Deposition To Be Published.