Chlorine in PDB 5qi8: Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000605A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000605A:
2.4.2.30;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000605A, PDB code: 5qi8 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)	55.49 / 1.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.552, 41.716, 110.859, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 22.1

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000605A (pdb code 5qi8). 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 FMOPL000605A, PDB code: 5qi8:
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 FMOPL000605A


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 FMOPL000605A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:19.9 occ:1.00 O A:HOH1654 2.7 45.4 1.0 O A:HOH1644 2.9 46.9 1.0 OG A:SER1247 3.1 10.7 1.0 CA A:GLY1332 3.3 11.4 1.0 N A:GLY1332 3.4 10.6 1.0 C A:GLY1332 3.5 11.5 1.0 N A:GLY1334 3.6 13.6 1.0 N A:ALA1336 3.8 15.0 1.0 N A:ASN1335 3.8 15.6 1.0 CB A:ALA1336 3.9 14.8 1.0 N A:THR1333 3.9 11.4 1.0 CA A:GLY1334 4.0 14.4 1.0 O A:GLY1332 4.0 11.8 1.0 CA A:GLY1303 4.0 10.1 1.0 C A:GLY1334 4.0 14.7 1.0 CB A:SER1247 4.1 10.3 1.0 O A:HOH1617 4.4 23.7 1.0 CA A:ALA1336 4.5 14.4 1.0 O A:SER1247 4.6 11.7 1.0 CA A:ASN1335 4.6 17.3 1.0 O A:HOH1642 4.6 24.5 1.0 C A:THR1333 4.6 13.3 1.0 C A:ASN1335 4.7 15.9 1.0 C A:ILE1331 4.7 9.9 1.0 O A:HOH1583 4.7 24.1 1.0 C A:GLY1303 4.7 10.4 1.0 O A:GLY1334 4.8 14.6 1.0 O A:GLY1303 4.8 10.6 1.0 C A:SER1247 4.8 10.6 1.0 CB A:ASN1335 4.9 19.7 1.0 CA A:THR1333 4.9 12.3 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 FMOPL000605A


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 FMOPL000605A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1402 b:9.5 occ:1.00 O A:HOH1575 3.3 11.5 1.0 O A:HOH1629 3.3 12.7 1.0 N A:ALA1330 3.4 8.2 1.0 N A:PHE1371 3.5 11.4 0.6 CB A:ALA1330 3.9 9.1 1.0 CB A:PRO1329 4.0 8.5 1.0 CA A:ILE1370 4.0 10.4 1.0 CB A:PHE1371 4.1 12.1 0.6 CA A:ALA1330 4.2 8.6 1.0 C A:ILE1370 4.2 11.1 1.0 CA A:PRO1329 4.3 8.0 1.0 O A:VAL1369 4.3 10.3 1.0 C A:PRO1329 4.3 7.8 1.0 CA A:PHE1371 4.4 11.9 0.6 OG1 A:THR1333 4.5 12.2 1.0 O A:ALA1330 4.5 9.2 1.0 CG2 A:ILE1370 4.5 10.3 1.0 C A:ALA1330 4.7 8.5 1.0 O A:HOH1614 4.7 19.3 1.0 CB A:ILE1370 4.7 10.0 1.0 C1 A:GVY1404 4.9 20.1 0.6

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.