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Chlorine in PDB 5sqr: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300016493575 - (R,S) Isomer

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300016493575 - (R,S) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300016493575 - (R,S) Isomer:
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 REAL300016493575 - (R,S) Isomer, PDB code: 5sqr 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) 39.67 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.697, 88.697, 39.562, 90, 90, 90
R / Rfree (%) 13.3 / 14.9

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 REAL300016493575 - (R,S) Isomer (pdb code 5sqr). 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 REAL300016493575 - (R,S) Isomer, PDB code: 5sqr:

Chlorine binding site 1 out of 1 in 5sqr

Go back to Chlorine Binding Sites List in 5sqr
Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300016493575 - (R,S) Isomer


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 REAL300016493575 - (R,S) Isomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:18.1
occ:0.18
 CL2 A:QUC201 0.0 18.1 0.2
C19 A:QUC201 1.8 17.9 0.2
O A:HOH546 2.2 30.9 0.8
C21 A:QUC201 2.7 17.9 0.2
C18 A:QUC201 2.8 18.1 0.2
H211 A:QUC201 2.9 21.6 0.2
H181 A:QUC201 3.0 21.8 0.2
HG22 A:ILE23 3.0 16.0 0.8
HG22 A:ILE23 3.0 17.7 0.2
HG23 A:VAL49 3.0 17.4 0.2
HG22 A:VAL49 3.2 16.5 0.8
O A:HOH421 3.3 18.9 0.8
OD1 A:ASP22 3.5 18.0 0.2
HB2 A:PHE156 3.5 24.6 0.8
O A:HOH550 3.6 37.7 0.8
HA A:VAL49 3.6 12.5 0.8
H A:ILE23 3.7 18.3 0.8
HG23 A:VAL24 3.7 20.0 0.2
HB2 A:PHE156 3.8 21.8 0.2
OD1 A:ASP22 3.8 21.2 0.8
H A:ILE23 3.8 18.3 0.2
CG2 A:ILE23 3.8 14.7 0.2
CG2 A:ILE23 3.8 13.3 0.8
HG21 A:ILE23 3.9 16.0 0.8
O A:HOH395 4.0 23.4 0.2
CG2 A:VAL49 4.0 14.5 0.2
N22 A:QUC201 4.0 18.0 0.2
HB3 A:ALA52 4.0 14.8 0.8
HG21 A:ILE23 4.0 17.7 0.2
HG23 A:ILE23 4.0 17.7 0.2
HB3 A:ALA52 4.0 14.8 0.2
HA A:VAL49 4.1 17.2 0.2
C17 A:QUC201 4.1 18.3 0.2
O A:HOH357 4.1 28.4 0.2
O A:HOH477 4.1 49.3 0.8
CG2 A:VAL49 4.1 13.8 0.8
HB1 A:ALA52 4.2 14.8 0.2
HG21 A:VAL49 4.2 17.4 0.2
HA A:ASP22 4.2 20.4 0.8
HG23 A:VAL24 4.3 22.9 0.8
O A:HOH331 4.3 29.3 1.0
HB A:VAL49 4.3 17.3 0.2
CG A:ASP22 4.3 17.9 0.2
H A:VAL24 4.3 19.1 0.2
HG23 A:ILE23 4.3 16.0 0.8
HB2 A:ALA52 4.3 14.8 0.2
HG23 A:VAL49 4.4 16.5 0.8
CB A:PHE156 4.4 20.5 0.8
HB3 A:PHE156 4.4 21.8 0.2
CB A:ALA52 4.4 12.3 0.2
HA A:ASP22 4.4 19.3 0.2
N A:ILE23 4.4 15.2 0.8
H A:VAL24 4.4 18.6 0.8
HB1 A:ALA52 4.4 14.8 0.8
HB2 A:ALA52 4.4 14.8 0.8
CG A:PHE156 4.5 22.6 0.8
CB A:ALA52 4.5 12.3 0.8
CA A:VAL49 4.5 10.4 0.8
HG13 A:VAL49 4.5 14.8 0.8
O A:HOH451 4.5 14.3 0.8
CB A:PHE156 4.5 18.2 0.2
O A:HOH474 4.5 16.2 0.8
C16 A:QUC201 4.5 18.3 0.2
N A:ILE23 4.5 15.3 0.2
HD1 A:PHE156 4.6 28.5 0.8
CB A:VAL49 4.6 14.4 0.2
HG22 A:VAL49 4.6 17.4 0.2
CD1 A:PHE156 4.6 23.8 0.8
CG2 A:VAL24 4.6 16.7 0.2
CG A:ASP22 4.7 21.2 0.8
HG21 A:VAL49 4.7 16.5 0.8
HB3 A:PHE156 4.7 24.6 0.8
OD2 A:ASP22 4.7 18.7 0.2
HB A:ILE23 4.8 16.0 0.8
CB A:VAL49 4.8 11.6 0.8
HG21 A:VAL24 4.8 20.0 0.2
CA A:VAL49 4.8 14.3 0.2
CB A:ILE23 4.8 13.3 0.8
CG A:PHE156 5.0 19.3 0.2
HG22 A:VAL24 5.0 20.0 0.2
CA A:ASP22 5.0 17.0 0.8
CB A:ILE23 5.0 14.8 0.2

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: Sat Jul 12 08:37:19 2025

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