Chlorine in PDB 8dmd: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound ZZ4461624291

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound ZZ4461624291

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound ZZ4461624291:
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 ZZ4461624291, PDB code: 8dmd was solved by A.Kovalevsky, L.Coates, D.W.Kneller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.29 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 45.475, 54.671, 114.645, 90, 101.38, 90
R / Rfree (%) 21 / 24

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 ZZ4461624291 (pdb code 8dmd). 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 ZZ4461624291, PDB code: 8dmd:

Chlorine binding site 1 out of 1 in 8dmd

Go back to Chlorine Binding Sites List in 8dmd
Chlorine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease in Complex with Compound ZZ4461624291


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 ZZ4461624291 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:69.5
occ:1.00
 CL24 A:SVL401 0.0 69.5 1.0
C13 A:SVL401 1.8 60.9 1.0
C14 A:SVL401 2.7 54.6 1.0
C12 A:SVL401 2.7 57.5 1.0
SD A:MET165 3.4 46.0 1.0
CB A:MET165 3.6 38.1 1.0
CA A:ASP187 3.6 26.5 1.0
C A:ASP187 3.6 34.3 1.0
N A:ARG188 3.6 30.2 1.0
CE A:MET49 3.8 41.6 1.0
CB A:ASP187 4.0 26.0 1.0
C15 A:SVL401 4.0 56.8 1.0
C11 A:SVL401 4.0 56.5 1.0
CG A:MET165 4.1 33.0 1.0
O A:ASP187 4.1 27.6 1.0
O A:HIS164 4.3 27.5 1.0
CA A:ARG188 4.3 34.4 1.0
C A:ARG188 4.3 37.5 1.0
O A:ARG188 4.4 36.0 1.0
ND1 A:HIS41 4.5 42.7 1.0
C16 A:SVL401 4.5 61.5 1.0
O A:VAL186 4.7 31.1 1.0
CA A:MET165 4.8 38.1 1.0
N A:ASP187 4.9 26.2 1.0
CE1 A:HIS41 4.9 36.2 1.0
N A:GLN189 4.9 37.3 1.0
C A:HIS164 5.0 26.2 1.0

Reference:

R.P.Joshi, K.J.Schultz, J.W.Wilson, A.Kruel, R.A.Varikoti, C.J.Kombala, D.W.Kneller, S.Galanie, G.Phillips, Q.Zhang, L.Coates, J.Parvathareddy, S.Surendranathan, Y.Kong, A.Clyde, A.Ramanathan, C.B.Jonsson, K.R.Brandvold, M.Zhou, M.S.Head, A.Kovalevsky, N.Kumar. Ai-Accelerated Design of Targeted Covalent Inhibitors For Sars-Cov-2. J.Chem.Inf.Model. V. 63 1438 2023.
ISSN: ESSN 1549-960X
PubMed: 36808989
DOI: 10.1021/ACS.JCIM.2C01377
Page generated: Tue Jul 30 08:48:43 2024

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