Chlorine in PDB 5qhv: Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000299A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000299A:
2.4.2.30;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000299A, PDB code: 5qhv 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)	55.55 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.076, 41.697, 110.967, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 21.8

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000299A (pdb code 5qhv). 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 FMOPL000299A, PDB code: 5qhv:
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 FMOPL000299A


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 FMOPL000299A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:16.4 occ:1.00 OG A:SER1247 3.2 8.9 1.0 O A:HOH1677 3.2 25.4 1.0 CA A:GLY1332 3.5 9.2 1.0 N A:GLY1334 3.6 11.2 1.0 N A:ASN1335 3.6 13.3 1.0 N A:GLY1332 3.6 8.4 1.0 N A:ALA1336 3.7 12.9 1.0 C A:GLY1332 3.7 9.0 1.0 CA A:GLY1334 3.9 12.1 1.0 C A:GLY1334 3.9 12.5 1.0 CB A:ALA1336 4.0 12.1 1.0 O A:HOH1639 4.1 19.2 1.0 O A:GLY1332 4.1 9.6 1.0 N A:THR1333 4.1 9.0 1.0 CB A:SER1247 4.1 8.5 1.0 CA A:GLY1303 4.2 8.8 1.0 O A:HOH1651 4.2 25.5 1.0 CA A:ASN1335 4.4 14.5 1.0 O A:SER1247 4.4 9.2 1.0 CA A:ALA1336 4.5 12.1 1.0 O A:HOH1582 4.5 17.7 1.0 C A:ASN1335 4.5 13.5 1.0 CB A:ASN1335 4.6 16.5 1.0 C A:THR1333 4.7 10.6 1.0 O A:GLY1334 4.8 12.0 1.0 C A:SER1247 4.8 8.9 1.0 C A:GLY1303 4.9 8.7 1.0 C A:ILE1331 4.9 7.8 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 FMOPL000299A


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 FMOPL000299A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1402 b:53.7 occ:0.99 O A:HOH1675 3.2 16.1 1.0 N A:ALA1330 3.3 6.8 1.0 O A:HOH1633 3.3 9.8 1.0 O A:HOH1561 3.4 10.4 1.0 N A:PHE1371 3.4 9.3 1.0 CB A:ALA1330 3.8 7.3 1.0 CB A:PRO1329 3.8 7.3 1.0 CA A:ALA1330 4.0 7.1 1.0 CA A:ILE1370 4.0 8.6 1.0 CB A:PHE1371 4.1 11.0 1.0 CA A:PRO1329 4.2 7.0 1.0 CG2 A:VAL1258 4.2 12.4 1.0 C A:PRO1329 4.2 7.0 1.0 C A:ILE1370 4.2 9.1 1.0 O A:ALA1330 4.3 7.3 1.0 O A:VAL1369 4.3 8.4 1.0 OG1 A:THR1333 4.4 9.8 1.0 CA A:PHE1371 4.4 10.0 1.0 C A:ALA1330 4.5 7.0 1.0 CG2 A:ILE1370 4.5 8.8 1.0 O A:HOH1612 4.8 17.5 1.0 CB A:ILE1370 4.8 8.7 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.