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Chlorine in PDB 7rmt: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-70

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-70

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-70:
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-3-70, PDB code: 7rmt 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) 26.10 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 52.282, 81.735, 91.535, 90, 95.5, 90
R / Rfree (%) 16.3 / 19.6

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-3-70 (pdb code 7rmt). 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-3-70, PDB code: 7rmt:

Chlorine binding site 1 out of 1 in 7rmt

Go back to Chlorine Binding Sites List in 7rmt
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-3-70


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-3-70 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:36.0
occ:1.00
 CL25 A:5ZN401 0.0 36.0 1.0
C13 A:5ZN401 1.8 39.8 1.0
C14 A:5ZN401 2.7 31.6 1.0
C22 A:5ZN401 2.8 31.9 1.0
C23 A:5ZN401 3.1 34.8 1.0
C A:ASP187 3.4 31.6 1.0
N A:ARG188 3.6 23.1 1.0
CA A:ASP187 3.6 21.0 1.0
C A:ARG188 3.7 41.6 1.0
O A:ASP187 3.8 27.5 1.0
O A:ARG188 3.8 40.9 1.0
OE1 A:GLN189 3.9 64.7 1.0
CA A:ARG188 3.9 38.0 1.0
SD A:MET165 4.0 35.0 1.0
CB A:ASP187 4.0 16.4 1.0
C12 A:5ZN401 4.0 28.8 1.0
C10 A:5ZN401 4.0 30.9 1.0
CG A:GLN189 4.1 45.6 1.0
N A:GLN189 4.1 47.7 1.0
CD2 A:HIS41 4.2 25.4 1.0
O24 A:5ZN401 4.4 34.5 1.0
CD A:GLN189 4.4 60.2 1.0
CB A:MET165 4.5 22.8 1.0
C11 A:5ZN401 4.5 36.0 1.0
CA A:GLN189 4.6 53.2 1.0
CG A:HIS41 4.7 32.4 1.0
O A:VAL186 4.8 23.2 1.0
CB A:HIS41 4.9 23.0 1.0
CB A:GLN189 4.9 54.9 1.0
NE2 A:HIS41 4.9 29.0 1.0
CG A:MET165 4.9 25.1 1.0
N A:ASP187 5.0 21.1 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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