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Chlorine in PDB 5qhw: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000347A

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 FMOPL000347A

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 FMOPL000347A:
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 FMOPL000347A, PDB code: 5qhw 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) 55.56 / 1.12
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.067, 41.417, 110.996, 90.00, 90.00, 90.00
R / Rfree (%) 13.7 / 17

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 FMOPL000347A (pdb code 5qhw). 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 FMOPL000347A, PDB code: 5qhw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qhw

Go back to Chlorine Binding Sites List in 5qhw
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 FMOPL000347A


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 FMOPL000347A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:17.7
occ:1.00
OG A:SER1247 3.2 13.9 1.0
O A:HOH1651 3.3 31.2 1.0
CA A:GLY1332 3.5 13.6 1.0
N A:GLY1334 3.6 16.0 1.0
N A:ASN1335 3.6 16.7 1.0
N A:ALA1336 3.7 15.2 1.0
N A:GLY1332 3.7 11.8 1.0
C A:GLY1332 3.7 12.1 1.0
CA A:GLY1334 3.9 17.5 1.0
O A:HOH1633 3.9 37.4 1.0
C A:GLY1334 3.9 17.1 1.0
CB A:ALA1336 4.0 15.4 1.0
N A:THR1333 4.1 12.7 1.0
O A:GLY1332 4.1 13.5 1.0
CA A:GLY1303 4.2 12.4 1.0
CB A:SER1247 4.2 12.6 1.0
O A:HOH1605 4.2 25.3 1.0
CA A:ALA1336 4.4 15.3 1.0
O A:HOH1564 4.5 27.9 1.0
O A:SER1247 4.5 13.5 1.0
CA A:ASN1335 4.5 17.4 1.0
C A:ASN1335 4.6 16.3 1.0
C A:THR1333 4.7 16.1 1.0
O A:GLY1334 4.7 16.9 1.0
C A:SER1247 4.8 11.8 1.0
C A:GLY1303 4.8 12.9 1.0
O A:HOH1620 4.9 27.4 1.0
C A:ILE1331 5.0 10.7 1.0
CA A:THR1333 5.0 13.7 1.0
CB A:ASN1335 5.0 23.8 1.0
O A:GLY1303 5.0 13.4 1.0

Chlorine binding site 2 out of 2 in 5qhw

Go back to Chlorine Binding Sites List in 5qhw
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 FMOPL000347A


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 FMOPL000347A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:11.0
occ:1.00
O A:HOH1645 3.2 27.2 1.0
O A:HOH1552 3.3 12.3 1.0
O A:HOH1622 3.3 16.9 1.0
O A:HOH1620 3.3 27.4 1.0
N A:PHE1371 3.4 12.2 0.5
N A:ALA1330 3.4 9.5 1.0
N A:PHE1371 3.5 11.6 0.5
CB A:ALA1330 3.9 10.3 1.0
CB A:PHE1371 3.9 14.8 0.5
CA A:ILE1370 4.0 10.8 1.0
CB A:PRO1329 4.0 10.4 1.0
CG2 A:VAL1258 4.0 20.0 1.0
CA A:ALA1330 4.1 9.8 1.0
C A:ILE1370 4.2 11.8 1.0
CA A:PHE1371 4.3 13.8 0.5
CA A:PRO1329 4.3 9.0 1.0
O A:VAL1369 4.3 11.4 1.0
C A:PRO1329 4.3 8.9 1.0
CG2 A:ILE1370 4.4 12.4 1.0
O A:HOH1591 4.4 27.9 1.0
OG1 A:THR1333 4.4 14.1 1.0
CB A:PHE1371 4.4 13.3 0.5
O A:ALA1330 4.5 11.2 1.0
CA A:PHE1371 4.5 12.7 0.5
C A:ALA1330 4.7 9.7 1.0
CB A:ILE1370 4.7 11.8 1.0
N A:ILE1370 5.0 10.6 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: Sat Dec 12 12:17:27 2020

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