Chlorine in PDB 8crm: Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11C6 Refined Against Anomalous Diffraction Data

The structure of Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11C6 Refined Against Anomalous Diffraction Data, PDB code: 8crm was solved by S.Ma, V.Mikhailik, N.Pinotsis, M.W.Bowler, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.63 / 1.42
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	36.817, 36.817, 141.205, 90, 90, 90
R / Rfree (%)	17.9 / 20.3

The binding sites of Chlorine atom in the Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11C6 Refined Against Anomalous Diffraction Data (pdb code 8crm). 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 Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11C6 Refined Against Anomalous Diffraction Data, PDB code: 8crm:

Chlorine binding site 1 out of 1 in the Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11C6 Refined Against Anomalous Diffraction Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of N-Terminal Sars-Cov-2 NSP1 in Complex with Fragment Hit 11C6 Refined Against Anomalous Diffraction Data within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:33.0 occ:1.00 CL01 A:OF6201 0.0 33.0 1.0 C02 A:OF6201 1.7 50.2 1.0 C03 A:OF6201 2.7 46.1 1.0 C15 A:OF6201 2.7 36.2 1.0 H031 A:OF6201 2.8 55.3 1.0 H151 A:OF6201 2.8 43.5 1.0 HD21 A:LEU123 2.8 31.9 1.0 HD23 A:LEU123 3.0 31.9 1.0 HA A:ARG43 3.1 16.8 0.2 HA A:ARG43 3.1 16.6 0.8 HG2 A:ARG43 3.2 23.6 0.8 HG2 A:ARG43 3.3 23.9 0.2 HA A:LYS125 3.3 36.2 1.0 CD2 A:LEU123 3.3 26.5 1.0 HB2 A:LEU46 3.4 18.1 1.0 HB3 A:ARG43 3.4 20.0 0.2 HG2 A:LYS125 3.4 31.7 1.0 HB3 A:ARG43 3.4 19.7 0.8 O A:ARG43 3.6 16.4 1.0 HD13 A:LEU46 3.6 20.7 1.0 CA A:ARG43 3.8 14.0 0.2 CA A:ARG43 3.8 13.8 0.8 HD22 A:LEU123 3.8 31.9 1.0 HB3 A:LEU46 3.8 18.1 1.0 CB A:ARG43 3.8 16.6 0.2 CB A:ARG43 3.9 16.4 0.8 HB3 A:LYS125 3.9 37.3 1.0 HD12 A:LEU46 3.9 20.7 1.0 CG A:ARG43 3.9 19.7 0.8 C04 A:OF6201 4.0 54.6 1.0 CG A:ARG43 4.0 19.9 0.2 C06 A:OF6201 4.0 46.1 1.0 CB A:LEU46 4.0 15.1 1.0 CA A:LYS125 4.1 30.2 1.0 C A:ARG43 4.2 16.7 1.0 O A:LYS125 4.2 32.4 1.0 CD1 A:LEU46 4.2 17.2 1.0 CG A:LYS125 4.2 26.4 1.0 HD3 A:ARG43 4.3 24.2 0.2 CB A:LYS125 4.3 31.1 1.0 CG A:LYS47 4.4 27.6 0.1 H A:LYS47 4.4 22.2 0.1 H A:LYS47 4.4 22.2 0.9 HG A:LEU123 4.5 34.3 1.0 C05 A:OF6201 4.5 60.5 1.0 HB2 A:LYS47 4.5 28.2 0.9 HH11 A:ARG43 4.5 34.1 0.2 HD3 A:ARG43 4.6 23.1 0.8 CG A:LEU123 4.6 28.6 1.0 HG3 A:ARG43 4.6 23.6 0.8 C A:LYS125 4.6 46.0 1.0 H041 A:OF6201 4.7 65.5 1.0 HE A:ARG43 4.7 22.1 0.8 CD A:ARG43 4.7 20.2 0.2 HG3 A:ARG43 4.8 23.9 0.2 CG A:LEU46 4.8 13.9 1.0 HB2 A:ARG43 4.8 20.0 0.2 CD A:ARG43 4.8 19.3 0.8 N A:LYS47 4.8 18.5 1.0 HD3 A:LYS125 4.8 34.3 1.0 HB2 A:ARG43 4.8 19.7 0.8 HG3 A:LYS125 4.8 31.7 1.0 HG11 A:VAL14 4.9 26.1 0.3 HD11 A:LEU88 4.9 27.0 1.0 HG11 A:VAL14 4.9 26.0 0.7 HD11 A:LEU123 5.0 36.2 1.0

S.Ma, V.Mykhaylyk, M.W.Bowler, N.Pinotsis, F.Kozielski. High-Confidence Placement of Fragments Into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting Sars-Cov-2 Non-Structural Protein 1. Int J Mol Sci V. 24 2023.
ISSN: ESSN 1422-0067
PubMed: 37446375
DOI: 10.3390/IJMS241311197