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Chlorine in PDB 5qi3: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000475A

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 FMOPL000475A

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 FMOPL000475A:
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 FMOPL000475A, PDB code: 5qi3 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) 55.50 / 1.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.493, 41.533, 110.868, 90.00, 90.00, 90.00
R / Rfree (%) 14 / 15.8

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 FMOPL000475A (pdb code 5qi3). 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 FMOPL000475A, PDB code: 5qi3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qi3

Go back to Chlorine Binding Sites List in 5qi3
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 FMOPL000475A


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 FMOPL000475A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:12.7
occ:1.00
 O A:HOH1662 3.1 27.3 1.0
OG A:SER1247 3.2 9.1 1.0
O A:HOH1674 3.3 19.3 1.0
N A:GLY1334 3.4 12.8 1.0
CA A:GLY1332 3.5 9.0 1.0
N A:GLY1332 3.6 8.5 1.0
C A:GLY1332 3.6 8.9 1.0
CA A:GLY1334 3.7 14.9 1.0
N A:ALA1336 3.8 11.5 1.0
N A:ASN1335 3.8 12.9 1.0
CA A:GLY1303 3.9 7.9 1.0
C A:GLY1334 3.9 12.2 1.0
CB A:ALA1336 4.0 10.9 1.0
N A:THR1333 4.0 9.2 1.0
O A:GLY1332 4.0 10.2 1.0
O A:HOH1647 4.1 18.5 0.5
CB A:SER1247 4.1 8.8 1.0
O A:HOH1621 4.4 16.0 0.5
O A:HOH1542 4.5 23.3 1.0
CA A:ALA1336 4.5 10.6 1.0
O A:SER1247 4.5 9.8 1.0
C A:THR1333 4.6 12.9 1.0
C A:GLY1303 4.6 8.0 1.0
O A:GLY1334 4.7 11.6 1.0
CA A:ASN1335 4.7 13.4 1.0
C A:ASN1335 4.7 12.1 1.0
C A:SER1247 4.8 8.2 1.0
O A:GLY1303 4.8 8.9 1.0
C A:ILE1331 4.9 7.6 1.0
CA A:THR1333 4.9 10.7 1.0
N A:GLY1303 4.9 7.6 1.0
O A:HOH1676 5.0 24.1 1.0

Chlorine binding site 2 out of 2 in 5qi3

Go back to Chlorine Binding Sites List in 5qi3
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 FMOPL000475A


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 FMOPL000475A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:7.2
occ:1.00
 O A:HOH1653 3.2 17.8 1.0
O A:HOH1561 3.3 9.4 1.0
O A:HOH1639 3.3 14.2 1.0
N A:ALA1330 3.4 6.0 1.0
N A:PHE1371 3.4 9.3 1.0
CB A:ALA1330 3.9 6.9 1.0
CA A:ILE1370 4.0 7.3 1.0
CB A:PRO1329 4.0 6.8 1.0
CB A:PHE1371 4.1 11.5 1.0
CA A:ALA1330 4.1 6.3 1.0
CG2 A:VAL1258 4.2 15.4 1.0
C A:ILE1370 4.2 8.6 1.0
CA A:PRO1329 4.3 6.1 1.0
O A:VAL1369 4.3 7.8 1.0
C A:PRO1329 4.3 5.8 1.0
CA A:PHE1371 4.4 10.5 1.0
OG1 A:THR1333 4.4 11.7 1.0
CG2 A:ILE1370 4.4 8.6 1.0
O A:ALA1330 4.5 7.6 1.0
C A:ALA1330 4.6 6.3 1.0
O A:HOH1633 4.7 24.7 1.0
CB A:ILE1370 4.7 7.6 1.0
N A:ILE1370 5.0 6.9 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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