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Chlorine in PDB 5qi7: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000506A

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 FMOPL000506A

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 FMOPL000506A:
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 FMOPL000506A, PDB code: 5qi7 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 (°) 34.406, 41.460, 110.755, 90.00, 90.00, 90.00
R / Rfree (%) 13.8 / 16.3

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 FMOPL000506A (pdb code 5qi7). 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 FMOPL000506A, PDB code: 5qi7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qi7

Go back to Chlorine Binding Sites List in 5qi7
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 FMOPL000506A


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 FMOPL000506A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:7.3
occ:1.00
 O A:HOH1643 3.0 22.8 1.0
OG A:SER1247 3.2 7.8 1.0
CA A:GLY1332 3.5 7.4 1.0
N A:GLY1334 3.5 8.5 1.0
O A:HOH1582 3.6 18.5 1.0
N A:GLY1332 3.6 6.7 1.0
N A:ALA1336 3.6 8.5 1.0
N A:ASN1335 3.6 8.7 1.0
C A:GLY1332 3.7 7.2 1.0
CA A:GLY1334 3.9 8.9 1.0
CB A:ALA1336 3.9 9.0 1.0
C A:GLY1334 3.9 8.4 1.0
C1 A:GVV1404 3.9 8.3 0.8
N A:THR1333 4.0 7.1 1.0
CA A:GLY1303 4.0 7.7 1.0
O A:GLY1332 4.1 8.6 1.0
CB A:SER1247 4.2 7.2 1.0
CA A:ALA1336 4.4 8.6 1.0
CA A:ASN1335 4.4 9.5 1.0
CB A:ASN1335 4.4 11.6 1.0
C A:ASN1335 4.5 9.0 1.0
O A:HOH1521 4.5 31.6 1.0
O A:SER1247 4.6 9.0 1.0
C A:THR1333 4.6 8.5 1.0
C2 A:GVV1404 4.7 7.6 0.8
C A:GLY1303 4.7 7.6 1.0
O A:GLY1334 4.7 8.8 1.0
C A:SER1247 4.8 7.0 1.0
C A:ILE1331 4.8 6.2 1.0
O A:GLY1303 4.9 8.2 1.0
CA A:THR1333 4.9 7.7 1.0

Chlorine binding site 2 out of 2 in 5qi7

Go back to Chlorine Binding Sites List in 5qi7
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 FMOPL000506A


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 FMOPL000506A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:6.8
occ:1.00
 O A:HOH1571 3.3 8.8 1.0
O A:HOH1618 3.3 10.0 1.0
N1 A:GVV1404 3.3 7.3 0.8
N A:ALA1330 3.3 5.8 1.0
N A:PHE1371 3.4 8.0 1.0
C2 A:GVV1404 3.7 7.6 0.8
CB A:ALA1330 3.9 6.7 1.0
CA A:ILE1370 3.9 7.2 1.0
CB A:PRO1329 3.9 6.2 1.0
CB A:PHE1371 3.9 8.6 1.0
C3 A:GVV1404 4.0 7.1 0.8
CA A:ALA1330 4.1 5.9 1.0
C A:ILE1370 4.1 7.8 1.0
C4 A:GVV1404 4.2 7.7 0.8
O A:VAL1369 4.2 7.8 1.0
CA A:PRO1329 4.2 5.5 1.0
C A:PRO1329 4.3 5.5 1.0
CA A:PHE1371 4.3 8.8 1.0
C5 A:GVV1404 4.3 7.8 0.8
C1 A:GVV1404 4.4 8.3 0.8
CG2 A:ILE1370 4.4 8.1 1.0
O A:ALA1330 4.6 6.2 1.0
CB A:ILE1370 4.6 7.2 1.0
OG1 A:THR1333 4.7 7.8 1.0
O A:HOH1579 4.7 11.5 1.0
C A:ALA1330 4.7 5.6 1.0
N A:ILE1370 4.9 7.1 1.0
C A:VAL1369 5.0 6.8 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 15:45:34 2024

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