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Chlorine in PDB 5qi5: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000633A

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 FMOPL000633A

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 FMOPL000633A:
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 FMOPL000633A, PDB code: 5qi5 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) 55.39 / 1.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.555, 41.591, 110.662, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 16.5

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 FMOPL000633A (pdb code 5qi5). 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 FMOPL000633A, PDB code: 5qi5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qi5

Go back to Chlorine Binding Sites List in 5qi5
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 FMOPL000633A


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 FMOPL000633A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:12.8
occ:1.00
 O A:HOH1650 3.0 25.9 1.0
OG A:SER1247 3.2 10.4 1.0
N A:GLY1334 3.5 12.8 1.0
CA A:GLY1332 3.5 9.7 1.0
N A:GLY1332 3.6 9.0 1.0
C A:GLY1332 3.6 9.8 1.0
N A:ALA1336 3.6 12.4 1.0
N A:ASN1335 3.7 14.2 1.0
N4 A:GV41404 3.8 17.6 0.7
CA A:GLY1334 3.8 13.9 1.0
C A:GLY1334 3.9 13.2 1.0
CB A:ALA1336 3.9 12.9 1.0
O A:GLY1332 4.0 11.2 1.0
N A:THR1333 4.0 9.9 1.0
CA A:GLY1303 4.0 9.6 1.0
O A:HOH1622 4.2 22.1 1.0
C9 A:GV41404 4.2 14.6 0.7
CB A:SER1247 4.2 9.9 1.0
CA A:ALA1336 4.4 12.1 1.0
CA A:ASN1335 4.5 15.4 1.0
O A:SER1247 4.6 12.1 1.0
C A:ASN1335 4.6 14.2 1.0
C A:THR1333 4.6 13.4 1.0
CB A:ASN1335 4.6 19.4 1.0
O A:GLY1334 4.6 12.8 1.0
C A:GLY1303 4.7 9.7 1.0
O A:HOH1536 4.8 30.4 1.0
O A:HOH1510 4.8 31.2 1.0
O A:GLY1303 4.8 9.8 1.0
C A:SER1247 4.9 9.6 1.0
C A:ILE1331 4.9 8.2 1.0
CA A:THR1333 4.9 11.0 1.0
C8 A:GV41404 5.0 11.8 0.7

Chlorine binding site 2 out of 2 in 5qi5

Go back to Chlorine Binding Sites List in 5qi5
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 FMOPL000633A


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 FMOPL000633A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:8.0
occ:1.00
 O A:HOH1577 3.2 9.8 1.0
O A:HOH1633 3.3 11.0 1.0
N A:PHE1371 3.4 8.7 1.0
N A:ALA1330 3.4 6.6 1.0
C8 A:GV41404 3.4 11.8 0.7
N3 A:GV41404 3.6 16.4 0.7
CB A:ALA1330 3.8 7.9 1.0
CA A:ILE1370 3.9 8.1 1.0
CB A:PHE1371 4.0 9.9 1.0
C7 A:GV41404 4.0 13.1 0.7
CB A:PRO1329 4.0 7.3 1.0
C9 A:GV41404 4.0 14.6 0.7
CA A:ALA1330 4.1 7.2 1.0
C A:ILE1370 4.2 8.7 1.0
O A:VAL1369 4.3 8.9 1.0
CA A:PRO1329 4.3 6.5 1.0
CA A:PHE1371 4.3 10.0 1.0
C A:PRO1329 4.3 6.3 1.0
O A:HOH1614 4.4 24.2 1.0
OG1 A:THR1333 4.5 10.9 1.0
CG2 A:ILE1370 4.5 8.8 1.0
O A:ALA1330 4.5 7.7 1.0
C A:ALA1330 4.7 7.0 1.0
CB A:ILE1370 4.7 8.1 1.0
C3 A:GV41404 4.7 16.7 0.7
N4 A:GV41404 4.8 17.6 0.7
N A:ILE1370 5.0 7.8 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: Fri Jul 26 15:45:26 2024

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