Chlorine in PDB 5qi4: Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000466A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000466A:
2.4.2.30;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000466A, PDB code: 5qi4 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)	55.60 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.030, 41.526, 111.083, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000466A (pdb code 5qi4). 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 FMOPL000466A, PDB code: 5qi4:
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 FMOPL000466A


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 FMOPL000466A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1401 b:22.7 occ:1.00 O A:HOH1645 2.7 40.1 1.0 OG A:SER1247 3.2 13.5 1.0 CA A:GLY1332 3.5 15.2 1.0 N A:ASN1335 3.6 20.0 0.5 N A:ALA1336 3.6 19.2 1.0 N A:GLY1332 3.7 13.7 1.0 N A:GLY1334 3.8 18.0 1.0 C A:GLY1332 3.8 14.6 1.0 CB A:ALA1336 3.9 17.0 1.0 CA A:GLY1334 4.0 19.7 1.0 CA A:GLY1303 4.0 13.7 1.0 C A:GLY1334 4.0 19.9 1.0 O A:GLY1332 4.1 15.3 1.0 O A:HOH1643 4.2 28.9 1.0 CB A:SER1247 4.2 13.2 1.0 O A:HOH1623 4.2 26.2 1.0 N A:THR1333 4.3 14.5 1.0 CA A:ALA1336 4.4 17.9 1.0 CA A:ASN1335 4.4 20.7 0.5 O A:SER1247 4.5 15.3 1.0 C A:ASN1335 4.6 19.9 0.5 O A:HOH1549 4.6 23.4 1.0 CB A:ASN1335 4.6 22.1 0.5 C A:GLY1303 4.7 13.8 1.0 C A:SER1247 4.7 13.5 1.0 C A:THR1333 4.9 18.2 1.0 O A:GLY1334 4.9 18.4 1.0 O A:HOH1586 4.9 36.7 1.0 O A:GLY1303 4.9 14.2 1.0 N A:GLY1303 5.0 12.7 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 FMOPL000466A


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 FMOPL000466A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1402 b:12.2 occ:1.00 O A:HOH1648 3.2 27.7 1.0 O A:HOH1560 3.3 14.5 1.0 O A:HOH1619 3.3 16.6 1.0 N A:PHE1371 3.4 14.0 1.0 N A:ALA1330 3.4 11.1 1.0 O A:HOH1586 3.6 36.7 1.0 CB A:ALA1330 3.9 12.2 1.0 CB A:PRO1329 3.9 11.8 1.0 CA A:ILE1370 3.9 12.5 1.0 CG2 A:VAL1258 4.0 22.5 1.0 CB A:PHE1371 4.1 15.9 1.0 CA A:ALA1330 4.2 11.7 1.0 C A:ILE1370 4.2 13.4 1.0 CA A:PRO1329 4.3 11.3 1.0 O A:VAL1369 4.3 13.0 1.0 C A:PRO1329 4.3 11.0 1.0 CA A:PHE1371 4.4 14.5 1.0 CG2 A:ILE1370 4.4 13.3 1.0 O A:HOH1600 4.4 25.4 1.0 OG1 A:THR1333 4.4 16.0 1.0 O A:ALA1330 4.5 12.9 1.0 C A:ALA1330 4.6 11.9 1.0 CB A:ILE1370 4.7 12.6 1.0 N A:ILE1370 5.0 12.1 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.