Chlorine in PDB 7s3s: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813:
3.4.22.69;

Protein crystallography data

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813, PDB code: 7s3s was solved by A.Kovalevsky, D.W.Kneller, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.72 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.93, 54.742, 45.646, 90, 101.39, 90
R / Rfree (%) 18.3 / 22.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813 (pdb code 7s3s). 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 Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813, PDB code: 7s3s:

Chlorine binding site 1 out of 1 in 7s3s

Go back to Chlorine Binding Sites List in 7s3s
Chlorine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530724813 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:44.2
occ:1.00
 CL21 A:860401 0.0 44.2 1.0
C5 A:860401 1.8 40.9 1.0
C4 A:860401 2.7 31.3 1.0
C7 A:860401 2.7 43.8 1.0
CB A:ASP187 3.3 22.8 1.0
CA A:ASP187 3.4 25.1 1.0
ND1 A:HIS41 3.5 34.5 1.0
C A:ASP187 3.7 27.8 1.0
CE1 A:HIS41 3.9 33.6 1.0
SD A:MET165 4.0 45.2 1.0
C1 A:860401 4.0 32.7 1.0
CB A:MET165 4.0 30.4 1.0
C19 A:860401 4.0 41.8 1.0
CE A:MET49 4.0 38.0 1.0
O A:HIS164 4.1 27.9 1.0
N A:ARG188 4.2 29.7 1.0
CG A:HIS41 4.2 33.1 1.0
O A:ASP187 4.2 31.1 1.0
O A:HOH525 4.2 24.6 1.0
CE A:MET165 4.3 39.5 1.0
C20 A:860401 4.5 40.2 1.0
CG A:MET165 4.6 30.7 1.0
C A:HIS164 4.6 24.9 1.0
CB A:HIS41 4.6 27.0 1.0
CB A:HIS164 4.7 25.4 1.0
NE2 A:HIS41 4.7 35.5 1.0
CG A:ASP187 4.7 28.0 1.0
N A:ASP187 4.8 24.7 1.0
CD2 A:HIS41 4.9 36.4 1.0
OH A:TYR54 4.9 29.9 1.0
CA A:MET165 4.9 30.3 1.0

Reference:

J.Glaser, A.Sedova, D.W.Kneller, S.Galanie, J.C.Smith, M.Head. Non-Covalent Hit Expansion of Sars-Cov-2 Main Protease Inhibitors To Be Published.
Page generated: Fri Sep 24 13:02:44 2021

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