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Chlorine in PDB 5qi2: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of Human PARP14 Macrodomain 3 in Complex with FMOPL000110A

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 FMOPL000110A

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 FMOPL000110A:
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 FMOPL000110A, PDB code: 5qi2 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 / 1.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.280, 41.693, 111.366, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 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 FMOPL000110A (pdb code 5qi2). 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 FMOPL000110A, PDB code: 5qi2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5qi2

Go back to Chlorine Binding Sites List in 5qi2
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 FMOPL000110A


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 FMOPL000110A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:17.1
occ:1.00
 O A:HOH1638 2.6 30.2 1.0
OG A:SER1247 3.2 12.6 1.0
N A:GLY1334 3.6 15.1 1.0
CA A:GLY1332 3.6 12.8 1.0
N A:ASN1335 3.6 17.5 1.0
N A:ALA1336 3.6 17.6 1.0
N A:GLY1332 3.7 11.4 1.0
C A:GLY1332 3.8 12.4 1.0
CA A:GLY1334 3.9 17.1 1.0
C A:GLY1334 3.9 17.5 1.0
O A:HOH1605 3.9 34.8 1.0
CB A:ALA1336 3.9 15.6 1.0
N A:THR1333 4.1 12.7 1.0
CA A:GLY1303 4.1 12.0 1.0
O A:GLY1332 4.1 13.5 1.0
C13 A:GUV1404 4.2 14.3 0.5
CB A:SER1247 4.2 11.1 1.0
O A:HOH1642 4.2 37.0 1.0
O A:SER1247 4.4 12.4 1.0
CA A:ALA1336 4.4 16.1 1.0
CA A:ASN1335 4.5 20.7 1.0
O A:HOH1550 4.5 23.4 1.0
C A:ASN1335 4.5 19.0 1.0
CB A:ASN1335 4.7 26.3 1.0
O A:GLY1334 4.7 18.3 1.0
C A:THR1333 4.7 15.1 1.0
C A:SER1247 4.7 10.3 1.0
C A:GLY1303 4.8 12.7 1.0
N4 A:GUV1404 4.9 12.3 0.5
O1 A:GUV1404 5.0 15.0 0.5
C A:ILE1331 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in 5qi2

Go back to Chlorine Binding Sites List in 5qi2
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 FMOPL000110A


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 FMOPL000110A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:9.9
occ:1.00
 O A:HOH1543 3.3 12.2 1.0
O A:HOH1619 3.3 13.5 1.0
N4 A:GUV1404 3.4 12.3 0.5
N A:ALA1330 3.4 9.3 1.0
N A:PHE1371 3.4 11.0 1.0
CB A:ALA1330 3.8 10.7 1.0
CB A:PRO1329 3.9 9.6 1.0
CA A:ILE1370 3.9 10.2 1.0
C13 A:GUV1404 4.0 14.3 0.5
N3 A:GUV1404 4.1 14.8 0.5
C12 A:GUV1404 4.1 13.1 0.5
CB A:PHE1371 4.1 13.1 1.0
CA A:ALA1330 4.1 9.6 1.0
CG1 A:VAL1258 4.1 21.4 0.7
CG2 A:VAL1258 4.1 19.6 0.3
C A:ILE1370 4.2 10.9 1.0
O A:HOH1583 4.3 16.1 1.0
CA A:PRO1329 4.3 8.6 1.0
C A:PRO1329 4.3 8.8 1.0
O A:VAL1369 4.3 11.2 1.0
CA A:PHE1371 4.4 11.8 1.0
OG1 A:THR1333 4.4 13.3 1.0
CG2 A:ILE1370 4.4 11.2 1.0
O A:ALA1330 4.5 10.7 1.0
C A:ALA1330 4.6 9.7 1.0
CB A:ILE1370 4.7 10.4 1.0
N A:ILE1370 5.0 10.4 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: Sat Jul 12 07:39:30 2025

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