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Chlorine in PDB 8a4t: Crystal Structures of Diastereomer (S,S,S)-13B (13B-K) in Complex with the Sars-Cov-2 Mpro

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

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

Protein crystallography data

The structure of Crystal Structures of Diastereomer (S,S,S)-13B (13B-K) in Complex with the Sars-Cov-2 Mpro, PDB code: 8a4t 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) 43.60 / 2.50
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 170.002, 170.002, 54.107, 90, 90, 120
R / Rfree (%) 20.8 / 28.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Diastereomer (S,S,S)-13B (13B-K) in Complex with the Sars-Cov-2 Mpro (pdb code 8a4t). 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 (S,S,S)-13B (13B-K) in Complex with the Sars-Cov-2 Mpro, PDB code: 8a4t:

Chlorine binding site 1 out of 1 in 8a4t

Go back to Chlorine Binding Sites List in 8a4t
Chlorine binding site 1 out of 1 in the Crystal Structures of Diastereomer (S,S,S)-13B (13B-K) 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 (S,S,S)-13B (13B-K) in Complex with the Sars-Cov-2 Mpro within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:73.0
occ:1.00
 OG A:SER284 3.2 74.5 1.0
N B:ALA285 3.4 64.6 1.0
CD1 A:LEU286 3.5 84.1 1.0
OG B:SER284 3.5 96.2 1.0
N A:ALA285 3.6 68.5 1.0
CD1 B:LEU286 3.8 94.3 1.0
CA B:SER284 4.0 72.2 1.0
CG A:LEU286 4.1 79.8 1.0
CA A:SER284 4.1 68.4 1.0
CB A:SER284 4.1 63.4 1.0
CG B:LEU286 4.2 83.6 1.0
C B:SER284 4.2 68.9 1.0
CB B:ALA285 4.3 70.5 1.0
CB B:SER284 4.3 75.5 1.0
C A:SER284 4.3 70.3 1.0
CA B:ALA285 4.3 72.2 1.0
N B:LEU286 4.5 69.5 1.0
N A:LEU286 4.5 67.5 1.0
CA A:ALA285 4.5 70.9 1.0
C A:ALA285 4.7 74.9 1.0
CB A:ALA285 4.7 72.3 1.0
CD2 A:LEU286 4.8 74.3 1.0
C B:ALA285 4.9 72.6 1.0
CD2 B:LEU286 4.9 80.2 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 Jul 30 06:27:54 2024

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