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Chlorine in PDB 5qi0: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000352A

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 FMOPL000352A

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 FMOPL000352A:
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 FMOPL000352A, PDB code: 5qi0 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) 55.68 / 1.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.280, 41.670, 111.240, 90.00, 90.00, 90.00
R / Rfree (%) 13.6 / 15.7

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 FMOPL000352A (pdb code 5qi0). 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 FMOPL000352A, PDB code: 5qi0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qi0

Go back to Chlorine Binding Sites List in 5qi0
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 FMOPL000352A


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 FMOPL000352A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:18.2
occ:1.00
 O A:HOH1640 2.1 22.3 1.0
O A:HOH1656 2.6 36.7 1.0
OG A:SER1247 3.2 10.1 1.0
O A:HOH1668 3.4 24.8 1.0
CA A:GLY1332 3.5 10.2 1.0
N A:GLY1334 3.5 11.9 1.0
N A:GLY1332 3.6 8.9 1.0
C A:GLY1332 3.6 9.9 1.0
N A:ASN1335 3.7 14.2 1.0
N A:ALA1336 3.7 14.0 1.0
CA A:GLY1334 3.9 13.4 1.0
C A:GLY1334 3.9 13.7 1.0
CB A:ALA1336 4.0 12.9 1.0
N A:THR1333 4.0 9.5 1.0
O A:GLY1332 4.1 10.7 1.0
O A:HOH1626 4.1 21.2 1.0
CA A:GLY1303 4.1 9.2 1.0
CB A:SER1247 4.2 8.5 1.0
O A:HOH1649 4.3 30.0 1.0
CA A:ALA1336 4.5 12.7 1.0
O A:SER1247 4.5 10.2 1.0
O A:HOH1564 4.5 20.5 1.0
CA A:ASN1335 4.6 17.0 1.0
C A:ASN1335 4.6 15.2 1.0
C A:THR1333 4.6 11.3 1.0
O A:GLY1334 4.7 14.1 1.0
C A:GLY1303 4.8 9.5 1.0
CB A:ASN1335 4.8 22.2 1.0
C A:SER1247 4.8 8.1 1.0
C A:ILE1331 4.9 7.9 1.0
CA A:THR1333 4.9 10.3 1.0
O A:GLY1303 5.0 10.0 1.0

Chlorine binding site 2 out of 2 in 5qi0

Go back to Chlorine Binding Sites List in 5qi0
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 FMOPL000352A


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 FMOPL000352A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:6.4
occ:1.00
 O A:HOH1660 3.2 13.9 1.0
O A:HOH1613 3.3 9.5 1.0
O A:HOH1549 3.3 9.2 1.0
N A:PHE1371 3.4 7.3 1.0
N A:ALA1330 3.4 6.2 1.0
CB A:ALA1330 3.9 7.5 1.0
CB A:PRO1329 3.9 6.7 1.0
CA A:ILE1370 4.0 6.8 1.0
CB A:PHE1371 4.0 8.2 1.0
CG2 A:VAL1258 4.0 10.6 1.0
CA A:ALA1330 4.2 6.6 1.0
C A:ILE1370 4.2 7.2 1.0
CA A:PRO1329 4.3 6.0 1.0
O A:VAL1369 4.3 7.4 1.0
C A:PRO1329 4.3 6.0 1.0
CA A:PHE1371 4.4 7.8 1.0
OG1 A:THR1333 4.5 10.7 1.0
CG2 A:ILE1370 4.5 8.0 1.0
O A:ALA1330 4.6 7.8 1.0
C8 A:GTJ1404 4.6 10.2 0.7
C A:ALA1330 4.7 6.6 1.0
O A:HOH1592 4.7 16.4 1.0
CB A:ILE1370 4.8 7.2 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 07:39:26 2025

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