Chlorine in PDB 8a4q: Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro.

Enzymatic activity of Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro.

All present enzymatic activity of Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro.:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro., PDB code: 8a4q was solved by M.Ibrahim, R.Hilgenfeld, L.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.45 / 1.75
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.908, 53.672, 44.777, 90, 101.42, 90
R / Rfree (%) 17.8 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro. (pdb code 8a4q). 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 Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro., PDB code: 8a4q:

Chlorine binding site 1 out of 1 in 8a4q

Go back to Chlorine Binding Sites List in 8a4q
Chlorine binding site 1 out of 1 in the Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Diastereomer (R,S,S)-13B (13B-H) in Complex with the Sars-Cov-2 Mpro. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:37.3
occ:0.50
 N A:ALA285 3.1 26.0 1.0
OG A:SER284 3.5 27.6 1.0
CG A:LEU286 3.8 29.3 1.0
N A:LEU286 3.9 23.9 1.0
CA A:ALA285 3.9 27.0 1.0
CB A:ALA285 3.9 27.0 1.0
CA A:SER284 4.0 24.7 1.0
C A:SER284 4.0 25.7 1.0
C A:ALA285 4.2 27.6 1.0
CD1 A:LEU286 4.2 31.0 1.0
CB A:SER284 4.2 26.9 1.0
CD2 A:LEU286 4.5 29.9 1.0
CB A:LEU286 4.9 26.6 1.0
CA A:LEU286 5.0 24.2 1.0

Reference:

M.S.Cooper, L.Zhang, M.Ibrahim, K.Zhang, X.Sun, J.Roske, M.Gohl, M.Bronstrup, J.K.Cowell, L.Sauerhering, S.Becker, L.Vangeel, D.Jochmans, J.Neyts, K.Rox, G.P.Marsh, H.J.Maple, R.Hilgenfeld. Diastereomeric Resolution Yields Highly Potent Inhibitor of Sars-Cov-2 Main Protease. J.Med.Chem. V. 65 13328 2022.
ISSN: ISSN 0022-2623
PubMed: 36179320
DOI: 10.1021/ACS.JMEDCHEM.2C01131
Page generated: Tue Apr 4 22:28:11 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy