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Chlorine in PDB 5qia: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A

Enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A

All present enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A:
2.4.2.30;

Protein crystallography data

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A, PDB code: 5qia 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) 55.31 / 1.14
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.347, 41.799, 110.494, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 19.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A (pdb code 5qia). 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 of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A, PDB code: 5qia:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qia

Go back to Chlorine Binding Sites List in 5qia
Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A


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 of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:15.4
occ:1.00
 OG A:SER1247 3.2 12.6 1.0
O A:HOH1618 3.5 31.8 1.0
O A:HOH1576 3.5 20.8 1.0
N A:GLY1334 3.5 15.2 1.0
N A:ASN1335 3.6 18.3 1.0
CA A:GLY1332 3.7 15.2 1.0
CA A:GLY1334 3.7 17.2 1.0
N A:ALA1336 3.7 19.1 1.0
C A:GLY1332 3.9 15.0 1.0
N A:GLY1332 3.9 13.2 1.0
C A:GLY1334 3.9 18.2 1.0
CB A:ALA1336 4.1 18.3 1.0
O A:SER1247 4.1 13.2 1.0
O A:HOH1563 4.2 17.3 1.0
N A:THR1333 4.2 13.9 1.0
CB A:SER1247 4.2 11.7 1.0
O A:GLY1332 4.3 16.4 1.0
C1 A:GWA1404 4.3 11.7 0.5
CA A:GLY1303 4.3 14.2 1.0
CA A:ALA1336 4.6 17.6 1.0
CA A:ASN1335 4.6 20.4 1.0
O1 A:GWA1404 4.6 9.7 0.5
C A:SER1247 4.6 11.4 1.0
C A:ASN1335 4.7 20.4 1.0
C2 A:GWA1404 4.7 10.3 0.5
C A:THR1333 4.7 16.2 1.0
O A:GLY1334 4.7 19.6 1.0

Chlorine binding site 2 out of 2 in 5qia

Go back to Chlorine Binding Sites List in 5qia
Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A


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 of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000242A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:10.1
occ:1.00
 O A:HOH1614 3.3 14.9 1.0
O A:HOH1539 3.3 13.3 1.0
N A:PHE1371 3.4 12.6 1.0
N A:ALA1330 3.4 10.4 1.0
N1 A:GWA1404 3.4 11.2 0.5
CB A:ALA1330 3.8 12.3 1.0
C1 A:GWA1404 3.9 11.7 0.5
CB A:PRO1329 4.0 10.8 1.0
CA A:ILE1370 4.0 12.3 1.0
CB A:PHE1371 4.0 13.8 1.0
C2 A:GWA1404 4.1 10.3 0.5
CA A:ALA1330 4.1 10.5 1.0
OG1 A:THR1333 4.1 14.3 1.0
C A:ILE1370 4.2 12.7 1.0
C3 A:GWA1404 4.3 11.2 0.5
CG2 A:VAL1258 4.3 15.0 1.0
CA A:PRO1329 4.3 10.0 1.0
CA A:PHE1371 4.3 13.1 1.0
O A:ALA1330 4.3 12.0 1.0
C A:PRO1329 4.3 9.9 1.0
O A:VAL1369 4.4 13.2 1.0
CG2 A:ILE1370 4.4 14.2 1.0
C A:ALA1330 4.5 11.1 1.0
C4 A:GWA1404 4.6 12.3 0.5
CB A:ILE1370 4.7 13.5 1.0

Reference:

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 of Models with Modelled Events (E.G. Bound Ligands) To Be Published.
Page generated: Sat Jul 12 07:40:36 2025

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