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Chlorine in PDB 7s3k: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530718726

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530718726

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530718726:
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 Z1530718726, PDB code: 7s3k 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) 28.20 / 1.90
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 45.232, 54.588, 114.991, 90, 101.17, 90
R / Rfree (%) 17.5 / 20.4

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 Z1530718726 (pdb code 7s3k). 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 Z1530718726, PDB code: 7s3k:

Chlorine binding site 1 out of 1 in 7s3k

Go back to Chlorine Binding Sites List in 7s3k
Chlorine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound Z1530718726


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 Z1530718726 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:44.8
occ:1.00
 CL23 A:Z26401 0.0 44.8 1.0
C5 A:Z26401 1.8 35.3 1.0
C4 A:Z26401 2.7 31.1 1.0
C7 A:Z26401 2.7 36.9 1.0
CB A:ASP187 3.3 24.1 1.0
CA A:ASP187 3.4 24.8 1.0
ND1 A:HIS41 3.7 30.5 1.0
C A:ASP187 3.7 28.2 1.0
SD A:MET165 3.9 39.8 1.0
CB A:MET165 3.9 34.3 1.0
C1 A:Z26401 4.0 32.6 1.0
CE A:MET49 4.0 38.1 1.0
C19 A:Z26401 4.0 35.1 1.0
O A:ASP187 4.1 31.2 1.0
O A:HIS164 4.2 26.7 1.0
N A:ARG188 4.2 27.6 1.0
CE1 A:HIS41 4.2 26.7 1.0
CG A:HIS41 4.3 32.1 1.0
O A:HOH590 4.3 23.8 1.0
CG A:MET165 4.4 31.7 1.0
CE A:MET165 4.5 38.0 1.0
C20 A:Z26401 4.5 37.0 1.0
CB A:HIS41 4.6 23.8 1.0
C A:HIS164 4.7 25.1 1.0
CG A:ASP187 4.7 26.8 1.0
OH A:TYR54 4.8 28.9 1.0
N A:ASP187 4.8 26.5 1.0
CB A:HIS164 4.9 26.5 1.0
CA A:ARG188 4.9 30.8 1.0
CA A:MET165 5.0 26.0 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: Tue Jul 30 04:02:15 2024

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