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Chlorine in PDB 5qhx: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000278A

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 FMOPL000278A

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 FMOPL000278A:
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 FMOPL000278A, PDB code: 5qhx 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) 55.56 / 1.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.094, 41.358, 110.992, 90.00, 90.00, 90.00
R / Rfree (%) 14 / 17.1

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 FMOPL000278A (pdb code 5qhx). 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 FMOPL000278A, PDB code: 5qhx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qhx

Go back to Chlorine Binding Sites List in 5qhx
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 FMOPL000278A


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 FMOPL000278A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:17.2
occ:1.00
 O A:HOH1626 3.1 33.2 1.0
OG A:SER1247 3.2 13.2 1.0
CA A:GLY1332 3.5 13.2 1.0
N A:GLY1334 3.5 16.7 1.0
N A:GLY1332 3.6 12.1 1.0
C A:GLY1332 3.7 12.3 1.0
N A:ALA1336 3.7 14.2 1.0
N A:ASN1335 3.7 16.6 1.0
CA A:GLY1334 3.8 18.1 1.0
CB A:ALA1336 3.9 14.6 1.0
C A:GLY1334 3.9 16.6 1.0
CA A:GLY1303 4.0 12.1 1.0
N A:THR1333 4.0 12.0 1.0
O A:GLY1332 4.1 13.7 1.0
CB A:SER1247 4.2 12.0 1.0
O A:HOH1587 4.2 29.2 1.0
O A:HOH1631 4.4 40.9 1.0
CA A:ALA1336 4.4 13.9 1.0
O A:SER1247 4.5 13.6 1.0
CA A:ASN1335 4.6 16.5 1.0
C A:THR1333 4.6 16.6 1.0
C A:ASN1335 4.6 14.8 1.0
O A:HOH1539 4.7 34.3 1.0
C A:GLY1303 4.7 12.2 1.0
O A:GLY1334 4.7 15.6 1.0
C A:SER1247 4.8 11.5 1.0
O A:GLY1303 4.8 13.0 1.0
C A:ILE1331 4.9 10.6 1.0
CA A:THR1333 5.0 14.0 1.0

Chlorine binding site 2 out of 2 in 5qhx

Go back to Chlorine Binding Sites List in 5qhx
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 FMOPL000278A


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 FMOPL000278A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:10.9
occ:1.00
 O A:HOH1629 3.2 27.2 1.0
O A:HOH1545 3.2 12.9 1.0
O A:HOH1605 3.3 17.1 1.0
N A:ALA1330 3.4 9.7 1.0
N A:PHE1371 3.4 12.8 1.0
CB A:ALA1330 3.9 11.5 1.0
CA A:ILE1370 4.0 10.9 1.0
CB A:PRO1329 4.0 10.6 1.0
CB A:PHE1371 4.1 16.1 1.0
CG1 A:VAL1258 4.1 19.7 0.5
CA A:ALA1330 4.1 10.1 1.0
C A:ILE1370 4.2 11.7 1.0
CG2 A:VAL1258 4.3 19.0 0.5
O A:VAL1369 4.3 11.2 1.0
CA A:PRO1329 4.3 9.0 1.0
C A:PRO1329 4.3 9.3 1.0
CA A:PHE1371 4.4 13.7 1.0
OG1 A:THR1333 4.4 14.9 1.0
CG2 A:ILE1370 4.4 12.4 1.0
O A:ALA1330 4.5 11.5 1.0
C A:ALA1330 4.7 10.2 1.0
O A:HOH1592 4.7 26.3 1.0
CB A:ILE1370 4.7 11.1 1.0
C5 A:GRY1404 4.8 19.3 0.5
N A:ILE1370 5.0 10.8 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 07:38:55 2025

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