Chlorine in PDB 5qi9: Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A, PDB code: 5qi9 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)	55.64 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.332, 41.598, 111.147, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 21.9

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A (pdb code 5qi9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A, PDB code: 5qi9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A


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 FMOPL000711A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:16.2 occ:1.00 O A:HOH1657 2.3 16.5 1.0 O A:HOH1659 2.7 26.6 1.0 OG A:SER1247 3.2 9.6 1.0 CA A:GLY1332 3.5 9.4 1.0 N A:GLY1332 3.6 8.9 1.0 N A:ASN1335 3.7 15.5 1.0 N A:ALA1336 3.7 15.1 1.0 N A:GLY1334 3.7 13.4 1.0 C A:GLY1332 3.7 9.9 1.0 CB A:ALA1336 3.9 14.2 1.0 CA A:GLY1303 3.9 9.3 1.0 O A:HOH1629 4.0 27.7 1.0 CA A:GLY1334 4.0 14.3 1.0 C A:GLY1334 4.0 14.9 1.0 O A:GLY1332 4.1 10.3 1.0 N A:THR1333 4.2 10.6 1.0 CB A:SER1247 4.2 9.3 1.0 O A:HOH1665 4.3 26.3 1.0 CA A:ALA1336 4.5 14.3 1.0 O A:SER1247 4.5 10.2 1.0 O A:HOH1573 4.6 17.7 1.0 CA A:ASN1335 4.6 17.2 1.0 C A:GLY1303 4.6 9.4 1.0 C A:ASN1335 4.6 16.0 1.0 C A:SER1247 4.8 9.7 1.0 O A:GLY1303 4.8 9.6 1.0 O A:GLY1334 4.8 14.7 1.0 C A:THR1333 4.8 13.2 1.0 N A:GLY1303 4.9 8.6 1.0 C A:ILE1331 4.9 8.2 1.0

Chlorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A


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 FMOPL000711A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1402 b:7.5 occ:1.00 O A:HOH1673 3.2 13.8 1.0 O A:HOH1577 3.3 9.9 1.0 O A:HOH1643 3.3 10.8 1.0 N A:PHE1371 3.4 9.2 1.0 N A:ALA1330 3.4 6.9 1.0 CB A:ALA1330 3.9 7.6 1.0 CB A:PRO1329 4.0 7.2 1.0 CA A:ILE1370 4.0 8.4 1.0 CB A:PHE1371 4.1 10.5 1.0 CG2 A:VAL1258 4.1 13.8 1.0 CA A:ALA1330 4.2 7.2 1.0 C A:ILE1370 4.2 8.9 1.0 CA A:PRO1329 4.3 6.8 1.0 C A:PRO1329 4.3 6.7 1.0 O A:VAL1369 4.3 8.4 1.0 CA A:PHE1371 4.4 9.9 1.0 OG1 A:THR1333 4.4 11.8 1.0 O A:HOH1640 4.5 13.2 1.0 CG2 A:ILE1370 4.5 9.0 1.0 O A:ALA1330 4.6 7.9 1.0 C4 A:GW11404 4.6 14.1 0.8 C A:ALA1330 4.7 7.4 1.0 CB A:ILE1370 4.8 8.5 1.0

Chlorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000711A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1404 b:14.8 occ:0.77 CL1 A:GW11404 0.0 14.8 0.8 C3 A:GW11404 1.7 14.1 0.8 C4 A:GW11404 2.8 14.1 0.8 C2 A:GW11404 2.8 14.1 0.8 C5 A:GW11404 3.3 14.1 0.8 C6 A:GW11404 3.5 14.0 0.8 N3 A:GW11404 3.5 14.0 0.8 N A:VAL1258 3.5 12.6 1.0 CG2 A:VAL1258 3.6 13.8 1.0 C A:GLY1257 3.6 13.2 1.0 CG A:PHE1371 3.6 11.5 1.0 CA A:GLY1257 3.6 13.5 1.0 CD1 A:PHE1371 3.7 12.1 1.0 CD2 A:PHE1371 3.8 11.9 1.0 N1 A:GW11404 3.9 14.0 0.8 N2 A:GW11404 3.9 13.9 0.8 CE1 A:PHE1371 3.9 12.7 1.0 CE2 A:PHE1371 4.1 12.5 1.0 CZ A:PHE1371 4.1 12.7 1.0 CB A:PHE1371 4.2 10.5 1.0 CA A:VAL1258 4.2 12.5 1.0 O1 A:GW11404 4.2 14.1 0.8 O A:HOH1638 4.3 13.8 1.0 O A:GLY1257 4.3 13.3 1.0 O A:HOH1553 4.5 20.6 1.0 CB A:VAL1258 4.5 13.2 1.0 C10 A:GW11404 4.6 14.0 0.8 C7 A:GW11404 5.0 13.9 0.8

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.