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Chlorine in PDB 7rme: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52:
3.4.22.69;

Protein crystallography data

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52, PDB code: 7rme 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) 25.30 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 52.432, 82.164, 91.742, 90, 95.34, 90
R / Rfree (%) 16.3 / 20.4

Other elements in 7rme:

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52 (pdb code 7rme). 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 (Mpro) in Complex with Hl-3-52, PDB code: 7rme:

Chlorine binding site 1 out of 1 in 7rme

Go back to Chlorine Binding Sites List in 7rme
Chlorine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-52


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 (Mpro) in Complex with Hl-3-52 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:48.2
occ:1.00
 CL16 A:5Z3401 0.0 48.2 1.0
C13 A:5Z3401 1.8 48.3 1.0
C12 A:5Z3401 2.7 43.2 1.0
C14 A:5Z3401 2.8 44.6 1.0
F25 A:5Z3401 3.1 50.6 1.0
C24 A:5Z3401 3.2 48.1 1.0
F26 A:5Z3401 3.2 48.2 1.0
OH A:TYR54 3.7 32.9 1.0
CG A:MET49 3.8 65.8 1.0
CB A:HIS41 3.8 28.9 1.0
O A:ASP187 3.9 30.7 1.0
C11 A:5Z3401 4.0 48.5 1.0
CA A:MET49 4.1 64.5 1.0
C15 A:5Z3401 4.1 46.5 1.0
SG A:CYS44 4.2 47.0 1.0
CB A:MET49 4.2 65.4 1.0
O A:MET49 4.3 58.3 1.0
CA A:ARG188 4.3 44.3 1.0
C A:ASP187 4.4 37.3 1.0
CG A:HIS41 4.4 36.1 1.0
F27 A:5Z3401 4.5 52.4 1.0
CB A:CYS44 4.5 46.2 1.0
C10 A:5Z3401 4.6 43.0 1.0
N A:ARG188 4.7 29.9 1.0
C A:MET49 4.7 62.2 1.0
CD2 A:HIS41 4.9 34.6 1.0
C A:ARG188 4.9 49.1 1.0
N A:GLN189 5.0 57.2 1.0
CA A:HIS41 5.0 30.0 1.0

Reference:

D.W.Kneller, H.Li, S.Galanie, G.Phillips, A.Labbe, K.L.Weiss, Q.Zhang, M.A.Arnould, A.Clyde, H.Ma, A.Ramanathan, C.B.Jonsson, M.S.Head, L.Coates, J.M.Louis, P.V.Bonnesen, A.Kovalevsky. Structural, Electronic, and Electrostatic Determinants For Inhibitor Binding to Subsites S1 and S2 in Sars-Cov-2 Main Protease. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34705466
DOI: 10.1021/ACS.JMEDCHEM.1C01475
Page generated: Tue Jul 30 03:44:42 2024

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