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Chlorine in PDB 5qi1: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000474A

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 FMOPL000474A

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 FMOPL000474A:
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 FMOPL000474A, PDB code: 5qi1 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) 55.44 / 1.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.499, 41.555, 110.750, 90.00, 90.00, 90.00
R / Rfree (%) 14.8 / 17.2

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 FMOPL000474A (pdb code 5qi1). 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 FMOPL000474A, PDB code: 5qi1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qi1

Go back to Chlorine Binding Sites List in 5qi1
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 FMOPL000474A


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 FMOPL000474A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:15.5
occ:1.00
 O A:HOH1655 2.8 43.7 1.0
O A:HOH1645 3.0 29.5 1.0
OG A:SER1247 3.2 10.2 1.0
CA A:GLY1332 3.5 10.4 1.0
N A:GLY1334 3.5 13.5 1.0
N A:GLY1332 3.6 9.4 1.0
C A:GLY1332 3.7 10.0 1.0
N A:ALA1336 3.8 12.9 1.0
N A:ASN1335 3.8 14.1 1.0
CA A:GLY1334 3.8 15.6 1.0
C A:GLY1334 3.9 13.9 1.0
CB A:ALA1336 3.9 13.0 1.0
CA A:GLY1303 4.0 9.0 1.0
N A:THR1333 4.0 10.2 1.0
O A:GLY1332 4.1 11.3 1.0
CB A:SER1247 4.2 9.5 1.0
O A:HOH1596 4.3 29.4 1.0
CA A:ALA1336 4.5 12.4 1.0
O A:SER1247 4.5 11.9 1.0
C A:THR1333 4.6 14.0 1.0
C A:GLY1303 4.7 9.3 1.0
O A:HOH1654 4.7 32.6 1.0
O A:HOH1540 4.7 28.3 1.0
CA A:ASN1335 4.7 15.5 1.0
C A:ASN1335 4.7 13.4 1.0
O A:GLY1334 4.7 12.3 1.0
O A:HOH1617 4.7 26.9 1.0
C A:SER1247 4.8 9.1 1.0
O A:GLY1303 4.8 10.0 1.0
C A:ILE1331 4.8 8.6 1.0
CA A:THR1333 4.9 11.5 1.0
N A:GLY1303 5.0 8.4 1.0

Chlorine binding site 2 out of 2 in 5qi1

Go back to Chlorine Binding Sites List in 5qi1
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 FMOPL000474A


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 FMOPL000474A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:8.3
occ:1.00
 O A:HOH1652 3.2 22.6 1.0
O A:HOH1570 3.3 10.6 1.0
O A:HOH1629 3.3 15.2 1.0
N A:ALA1330 3.4 7.0 1.0
N A:PHE1371 3.4 10.3 1.0
O A:HOH1617 3.5 26.9 1.0
CB A:ALA1330 3.9 8.5 1.0
CA A:ILE1370 4.0 8.9 1.0
CB A:PRO1329 4.0 7.6 1.0
CB A:PHE1371 4.1 12.9 1.0
CG1 A:VAL1258 4.1 22.5 0.8
CA A:ALA1330 4.1 7.6 1.0
C A:ILE1370 4.2 9.9 1.0
O A:VAL1369 4.3 9.4 1.0
CA A:PRO1329 4.3 6.7 1.0
C A:PRO1329 4.3 6.3 1.0
CA A:PHE1371 4.4 11.9 1.0
OG1 A:THR1333 4.4 12.3 1.0
O A:ALA1330 4.5 8.9 1.0
CG2 A:ILE1370 4.5 10.0 1.0
O A:HOH1597 4.6 26.4 1.0
C A:ALA1330 4.7 7.5 1.0
CB A:ILE1370 4.8 8.9 1.0
CG1 A:VAL1258 4.9 25.2 0.2
N A:ILE1370 5.0 8.3 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 15:43:40 2024

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