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Chlorine in PDB 5qhz: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000385A

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 FMOPL000385A

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 FMOPL000385A:
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 FMOPL000385A, PDB code: 5qhz 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) 55.75 / 1.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.399, 41.583, 111.380, 90.00, 90.00, 90.00
R / Rfree (%) 14 / 17.4

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 FMOPL000385A (pdb code 5qhz). 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 FMOPL000385A, PDB code: 5qhz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qhz

Go back to Chlorine Binding Sites List in 5qhz
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 FMOPL000385A


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 FMOPL000385A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:10.4
occ:1.00
 O A:HOH1659 3.0 37.4 1.0
OG A:SER1247 3.3 10.5 1.0
N A:GLY1334 3.4 12.4 1.0
CA A:GLY1334 3.6 13.9 1.0
CA A:GLY1332 3.6 10.7 1.0
N A:ALA1336 3.7 13.4 1.0
N A:GLY1332 3.7 9.9 1.0
N A:ASN1335 3.7 14.2 1.0
O A:HOH1608 3.8 20.6 1.0
C A:GLY1332 3.8 10.4 1.0
C A:GLY1334 3.8 14.4 1.0
CB A:ALA1336 3.9 13.7 1.0
CA A:GLY1303 4.1 11.4 1.0
N A:THR1333 4.1 9.8 1.0
O A:GLY1332 4.2 11.8 1.0
CB A:SER1247 4.3 9.9 1.0
O A:SER1247 4.3 10.6 1.0
O A:HOH1581 4.3 13.4 1.0
CA A:ALA1336 4.5 13.7 1.0
O A:HOH1661 4.5 40.0 1.0
C A:THR1333 4.6 12.5 1.0
C9 A:GT71405 4.6 11.3 0.8
O A:GLY1334 4.6 14.8 1.0
N2 A:GT71405 4.6 14.2 0.8
C A:ASN1335 4.7 14.9 1.0
CA A:ASN1335 4.7 15.7 1.0
C A:SER1247 4.7 9.3 1.0
C A:GLY1303 4.8 11.8 1.0
CA A:THR1333 5.0 10.7 1.0
O1 A:GT71405 5.0 9.2 0.8

Chlorine binding site 2 out of 2 in 5qhz

Go back to Chlorine Binding Sites List in 5qhz
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 FMOPL000385A


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 FMOPL000385A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:8.5
occ:1.00
 O A:HOH1618 3.2 12.3 1.0
O A:HOH1562 3.3 10.8 1.0
N A:ALA1330 3.3 8.1 1.0
N A:PHE1371 3.4 10.1 1.0
C8 A:GT71405 3.5 8.7 0.8
CA A:ILE1370 3.8 9.1 1.0
CB A:ALA1330 3.9 9.0 1.0
CB A:PRO1329 3.9 8.6 1.0
C9 A:GT71405 4.0 11.3 0.8
CG2 A:VAL1258 4.1 11.7 1.0
CB A:PHE1371 4.1 11.2 1.0
C A:ILE1370 4.1 9.7 1.0
CA A:ALA1330 4.1 8.6 1.0
O A:VAL1369 4.2 9.5 1.0
CA A:PRO1329 4.2 8.0 1.0
C A:PRO1329 4.3 7.8 1.0
CA A:PHE1371 4.3 10.5 1.0
CG2 A:ILE1370 4.3 9.7 1.0
C7 A:GT71405 4.4 8.9 0.8
O A:HOH1571 4.4 11.7 1.0
N1 A:GT71405 4.6 9.4 0.8
CB A:ILE1370 4.6 9.2 1.0
N2 A:GT71405 4.6 14.2 0.8
O A:ALA1330 4.7 9.3 1.0
OG1 A:THR1333 4.7 10.9 1.0
C A:ALA1330 4.7 8.5 1.0
N A:ILE1370 4.9 8.8 1.0
C A:VAL1369 5.0 8.7 1.0
CG1 A:ILE1370 5.0 9.4 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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