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Chlorine in PDB 5qhu: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMSOA000341B

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 FMSOA000341B

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 FMSOA000341B:
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 FMSOA000341B, PDB code: 5qhu 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) 55.43 / 1.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.320, 41.480, 110.730, 90.00, 90.00, 90.00
R / Rfree (%) 14.2 / 16.6

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 FMSOA000341B (pdb code 5qhu). 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 FMSOA000341B, PDB code: 5qhu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qhu

Go back to Chlorine Binding Sites List in 5qhu
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 FMSOA000341B


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 FMSOA000341B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:12.3
occ:1.00
 O A:HOH1635 3.0 28.8 1.0
OG A:SER1247 3.2 10.3 1.0
CA A:GLY1332 3.5 10.3 1.0
N A:GLY1334 3.5 12.9 1.0
N A:GLY1332 3.5 8.7 1.0
C A:GLY1332 3.6 9.9 1.0
N A:ALA1336 3.7 11.4 1.0
N A:ASN1335 3.7 12.4 1.0
CA A:GLY1334 3.9 13.6 1.0
CB A:ALA1336 3.9 11.6 1.0
C A:GLY1334 3.9 12.7 1.0
N A:THR1333 4.0 10.0 1.0
O A:GLY1332 4.0 11.4 1.0
O A:HOH1588 4.0 30.2 1.0
CA A:GLY1303 4.1 9.4 1.0
CB A:SER1247 4.1 9.5 1.0
CA A:ALA1336 4.4 11.2 1.0
O A:SER1247 4.5 11.3 1.0
O A:HOH1508 4.5 37.8 1.0
CA A:ASN1335 4.5 13.4 1.0
C1 A:9KS1404 4.6 16.6 0.5
CB A:ASN1335 4.6 18.0 1.0
C A:THR1333 4.6 13.4 1.0
C A:ASN1335 4.6 11.5 1.0
O A:HOH1536 4.7 33.2 1.0
O A:GLY1334 4.7 12.2 1.0
C A:GLY1303 4.7 9.6 1.0
C A:SER1247 4.8 8.8 1.0
C A:ILE1331 4.8 8.1 1.0
CA A:THR1333 4.9 11.5 1.0
O A:GLY1303 4.9 10.2 1.0
O1 A:9KS1404 5.0 14.5 0.5

Chlorine binding site 2 out of 2 in 5qhu

Go back to Chlorine Binding Sites List in 5qhu
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 FMSOA000341B


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 FMSOA000341B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:8.7
occ:1.00
 O A:HOH1558 3.3 10.5 1.0
O A:HOH1620 3.3 12.0 1.0
N A:ALA1330 3.3 7.5 1.0
N A:PHE1371 3.3 9.9 1.0
N1 A:9KS1404 3.4 16.2 0.5
C1 A:9KS1404 3.6 16.6 0.5
CB A:ALA1330 3.8 8.0 1.0
CA A:ILE1370 3.9 8.8 1.0
CB A:PHE1371 3.9 11.2 1.0
CB A:PRO1329 4.0 8.0 1.0
C2 A:9KS1404 4.0 14.5 0.5
CA A:ALA1330 4.1 7.8 1.0
C A:ILE1370 4.1 9.8 1.0
C3 A:9KS1404 4.3 16.9 0.5
CA A:PRO1329 4.3 7.2 1.0
CA A:PHE1371 4.3 10.7 1.0
O A:VAL1369 4.3 9.9 1.0
C A:PRO1329 4.3 7.0 1.0
CG2 A:VAL1258 4.4 17.0 0.5
CG2 A:ILE1370 4.4 9.9 1.0
OG1 A:THR1333 4.4 11.8 1.0
C4 A:9KS1404 4.4 17.1 0.5
O A:ALA1330 4.5 8.8 1.0
O A:HOH1580 4.6 23.1 1.0
C A:ALA1330 4.6 7.8 1.0
CB A:ILE1370 4.7 9.0 1.0
N A:ILE1370 4.9 8.7 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 15:41:03 2024

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