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Chlorine in PDB 7rnk: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-71

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-71

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-71:
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-3-71, PDB code: 7rnk 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) 26.06 / 2.10
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 52.284, 81.607, 91.432, 90, 95.5, 90
R / Rfree (%) 17.6 / 20.6

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-3-71 (pdb code 7rnk). 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-3-71, PDB code: 7rnk:

Chlorine binding site 1 out of 1 in 7rnk

Go back to Chlorine Binding Sites List in 7rnk
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-3-71


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-3-71 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:45.9
occ:0.80
 CL25 A:5ZT401 0.0 45.9 0.8
C14 A:5ZT401 1.8 50.0 0.8
C15 A:5ZT401 2.7 44.9 0.8
C13 A:5ZT401 2.8 47.5 0.8
C23 A:5ZT401 3.1 40.6 0.8
C A:ASP187 3.4 38.2 1.0
N A:ARG188 3.5 31.3 1.0
CA A:ASP187 3.6 24.4 1.0
O A:ASP187 3.8 34.8 1.0
SD A:MET165 3.9 42.5 1.0
CA A:ARG188 3.9 44.8 1.0
C A:ARG188 4.0 58.9 1.0
C12 A:5ZT401 4.0 48.1 0.8
C10 A:5ZT401 4.0 45.1 0.8
CB A:ASP187 4.1 21.6 1.0
N A:GLN189 4.2 69.5 1.0
CB A:MET165 4.3 27.3 1.0
CG A:GLN189 4.3 65.1 1.0
O A:ARG188 4.4 49.0 1.0
O24 A:5ZT401 4.5 45.7 0.8
C11 A:5ZT401 4.5 47.6 0.8
CD2 A:HIS41 4.5 32.9 1.0
O A:VAL186 4.7 28.1 1.0
CG A:MET165 4.8 25.6 1.0
CA A:GLN189 4.8 66.5 1.0
N A:ASP187 4.9 27.2 1.0
CG A:HIS41 5.0 35.3 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: Sun Jul 13 06:45:56 2025

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