Chlorine in PDB 5qht: Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000065A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000065A:
2.4.2.30;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000065A, PDB code: 5qht 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)	55.75 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.200, 41.390, 111.370, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.3

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000065A (pdb code 5qht). 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 FMOPL000065A, PDB code: 5qht:
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 FMOPL000065A


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 FMOPL000065A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:14.1 occ:1.00 O A:HOH1663 3.0 25.4 1.0 OG A:SER1247 3.2 10.1 1.0 O A:HOH1666 3.2 20.4 1.0 CA A:GLY1332 3.5 10.3 1.0 N A:GLY1334 3.5 13.3 1.0 N A:GLY1332 3.6 9.6 1.0 C A:GLY1332 3.7 10.4 1.0 N A:ALA1336 3.7 12.9 1.0 N A:ASN1335 3.7 13.6 1.0 CA A:GLY1334 3.8 13.7 1.0 CB A:ALA1336 3.9 12.4 1.0 C A:GLY1334 3.9 13.3 1.0 CA A:GLY1303 4.0 10.2 1.0 O A:GLY1332 4.1 10.8 1.0 N A:THR1333 4.1 10.9 1.0 CB A:SER1247 4.2 9.7 1.0 O A:HOH1636 4.3 27.1 1.0 CA A:ALA1336 4.4 12.5 1.0 O A:SER1247 4.5 10.3 1.0 O A:HOH1548 4.6 17.6 1.0 CA A:ASN1335 4.6 14.5 1.0 C A:THR1333 4.6 12.8 1.0 C A:ASN1335 4.7 13.4 1.0 C A:GLY1303 4.7 10.2 1.0 O A:HOH1669 4.7 26.2 1.0 O A:GLY1334 4.7 13.1 1.0 C A:SER1247 4.8 9.4 1.0 O A:GLY1303 4.9 10.5 1.0 C A:ILE1331 4.9 9.2 1.0 O A:HOH1620 4.9 19.7 1.0 CA A:THR1333 5.0 11.7 1.0 N A:GLY1303 5.0 9.7 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 FMOPL000065A


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 FMOPL000065A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1402 b:0.6 occ:0.99 O A:HOH1623 2.9 12.9 1.0 N A:PHE1371 3.0 10.6 1.0 O A:HOH1580 3.2 10.2 1.0 O A:HOH1502 3.3 33.4 1.0 CB A:PHE1371 3.7 13.0 1.0 O A:HOH1620 3.8 19.7 1.0 CA A:ILE1370 3.8 9.3 1.0 N1 A:GQY1404 3.8 15.0 0.6 C A:ILE1370 3.8 9.8 1.0 N A:ALA1330 3.9 7.8 1.0 CA A:PHE1371 3.9 11.7 1.0 CB A:ALA1330 4.2 8.6 1.0 CG2 A:VAL1258 4.2 12.4 0.5 O A:HOH1621 4.2 16.1 1.0 CG2 A:ILE1370 4.3 9.4 1.0 O A:VAL1369 4.3 9.2 1.0 CB A:PRO1329 4.4 8.0 1.0 CA A:ALA1330 4.6 8.2 1.0 CB A:ILE1370 4.6 9.1 1.0 OG1 A:THR1333 4.6 11.4 1.0 CA A:PRO1329 4.7 7.6 1.0 N A:LEU1372 4.7 11.9 1.0 C A:PRO1329 4.8 7.6 1.0 N A:ILE1370 4.8 8.8 1.0 C7 A:GQY1404 4.9 15.1 0.6 O A:ALA1330 4.9 9.2 1.0 O1 A:GQY1404 4.9 15.1 0.6 C A:PHE1371 4.9 11.7 1.0 O A:ILE1370 5.0 10.3 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.