Atomistry » Chlorine » PDB 5sil-5spj » 5spj
Atomistry »
  Chlorine »
    PDB 5sil-5spj »
      5spj »

Chlorine in PDB 5spj: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964:
3.4.19.121;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964, PDB code: 5spj was solved by G.J.Correy, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.37 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.732, 88.732, 39.546, 90, 90, 90
R / Rfree (%) 12.9 / 14.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964 (pdb code 5spj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964, PDB code: 5spj:

Chlorine binding site 1 out of 1 in 5spj

Go back to Chlorine Binding Sites List in 5spj
Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964


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 -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000893101964 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:12.7
occ:0.08
 CL15 A:S3R201 0.0 12.7 0.1
O A:HOH551 1.2 32.1 0.9
C14 A:S3R201 1.8 12.6 0.1
N13 A:S3R201 2.7 12.7 0.1
C16 A:S3R201 2.8 12.4 0.1
O A:HOH448 2.8 14.3 1.0
O A:HOH559 2.9 31.2 0.9
H161 A:S3R201 2.9 14.9 0.1
HA A:VAL49 3.0 11.8 0.9
HG22 A:VAL49 3.3 15.6 0.9
O A:GLY48 3.4 10.4 0.1
HB2 A:ALA52 3.4 14.2 1.0
HA A:VAL49 3.5 11.6 0.1
C A:GLY48 3.6 10.4 0.1
HB3 A:ALA52 3.6 14.2 1.0
HA2 A:GLY48 3.8 12.9 0.1
CA A:VAL49 3.8 9.8 0.9
O A:GLY48 3.8 10.6 0.9
N A:VAL49 3.8 9.8 0.9
HG23 A:VAL49 3.8 15.6 0.9
C A:GLY48 3.9 10.3 0.9
C12 A:S3R201 4.0 12.8 0.1
CB A:ALA52 4.0 11.8 1.0
N17 A:S3R201 4.0 12.4 0.1
CG2 A:VAL49 4.0 13.0 0.9
N A:VAL49 4.0 10.1 0.1
H082 A:S3R201 4.1 18.3 0.1
HG22 A:VAL49 4.2 11.4 0.1
HB1 A:ALA52 4.2 14.2 1.0
H A:VAL49 4.2 11.8 0.9
CA A:VAL49 4.2 9.6 0.1
CA A:GLY48 4.3 10.7 0.1
HA2 A:GLY48 4.3 13.6 0.9
HB2 A:PHE156 4.4 25.5 1.0
HG23 A:VAL49 4.4 11.4 0.1
H A:VAL49 4.5 12.2 0.1
C18 A:S3R201 4.5 12.6 0.1
CB A:VAL49 4.5 11.1 0.9
O A:HOH543 4.5 25.6 0.9
H101 A:S3R201 4.6 16.3 0.1
CG2 A:VAL49 4.7 9.5 0.1
CA A:GLY48 4.7 11.3 0.9
HG22 A:ILE23 4.8 16.1 1.0
HG21 A:VAL49 4.8 15.6 0.9
H A:ALA52 4.9 11.0 1.0
C A:VAL49 4.9 8.8 0.9
HG13 A:VAL49 4.9 14.4 0.9
HA3 A:GLY48 4.9 12.9 0.1
CG A:PHE156 4.9 23.3 1.0
HG21 A:ILE23 4.9 16.1 1.0
O A:HOH410 4.9 18.0 0.9
CD2 A:PHE156 5.0 24.1 1.0

Reference:

S.Gahbauer, G.J.Correy, M.Schuller, M.P.Ferla, Y.U.Doruk, M.Rachman, T.Wu, M.Diolaiti, S.Wang, R.J.Neitz, D.Fearon, D.Radchenko, Y.Moroz, J.J.Irwin, A.R.Renslo, J.C.Taylor, J.E.Gestwicki, F.Von Delft, A.Ashworth, I.Ahel, B.K.Shoichet, J.S.Fraser. Structure-Based Inhibitor Optimization For the NSP3 Macrodomain of Sars-Cov-2. Biorxiv 2022.
ISSN: ISSN 2692-8205
PubMed: 35794891
DOI: 10.1101/2022.06.27.497816
Page generated: Fri Jul 26 17:03:15 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy