Chlorine in PDB 8qdc: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication)

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication)

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication):
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication), PDB code: 8qdc was solved by N.Strater, T.Claff, K.Sylvester, C.E.Mueller, M.Guetschow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.51 / 1.77
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.006, 98.647, 67.525, 90, 104.42, 90
R / Rfree (%) 19.4 / 23.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication) (pdb code 8qdc). 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 Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication), PDB code: 8qdc:

Chlorine binding site 1 out of 1 in 8qdc

Go back to Chlorine Binding Sites List in 8qdc
Chlorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with the Covalent Inhibitor Gue-3642 (Compound 1 in Publication) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:22.5
occ:1.00
 H A:ALA285 2.4 46.0 1.0
H B:ALA285 2.6 40.2 1.0
HG B:LEU286 3.0 35.6 0.4
HB3 A:ALA285 3.0 49.9 1.0
H A:LEU286 3.1 35.6 1.0
N A:ALA285 3.2 38.1 1.0
H B:LEU286 3.3 37.9 0.6
H B:LEU286 3.3 37.8 0.4
OG B:SER284 3.4 43.1 1.0
N B:ALA285 3.4 33.3 1.0
HA B:SER284 3.4 41.6 1.0
HB3 B:ALA285 3.5 46.1 1.0
HD23 B:LEU286 3.5 40.6 0.4
HA A:SER284 3.6 33.7 1.0
HG A:LEU286 3.7 51.0 1.0
N A:LEU286 3.7 29.4 1.0
CG B:LEU286 3.8 29.4 0.4
HD21 B:LEU286 3.8 40.6 0.4
HG B:SER284 3.8 52.0 1.0
CB A:ALA285 3.8 41.4 1.0
HB3 A:SER284 3.8 40.4 1.0
CD2 B:LEU286 3.9 33.6 0.4
CA A:ALA285 3.9 38.4 1.0
N B:LEU286 3.9 31.3 0.4
N B:LEU286 3.9 31.3 0.6
HB2 A:LEU286 3.9 48.7 1.0
HG B:LEU286 4.0 36.5 0.6
HB2 B:LEU286 4.1 38.5 0.6
CA B:SER284 4.1 34.4 1.0
CA B:ALA285 4.2 29.8 1.0
CB B:ALA285 4.2 38.2 1.0
C A:ALA285 4.2 39.2 1.0
C A:SER284 4.2 31.9 1.0
C B:SER284 4.2 33.0 1.0
CA A:SER284 4.2 27.8 1.0
OE2 B:GLU288 4.3 32.5 0.4
HD12 A:LEU286 4.3 51.7 1.0
CB B:SER284 4.3 42.4 1.0
HB2 A:ALA285 4.3 49.9 1.0
HD12 B:LEU286 4.4 38.0 0.6
C B:ALA285 4.4 37.4 1.0
CG A:LEU286 4.4 42.3 1.0
CB A:SER284 4.5 33.5 1.0
CB A:LEU286 4.5 40.3 1.0
HB3 B:LEU286 4.5 38.5 0.4
HB1 A:ALA285 4.5 49.9 1.0
HB2 B:ALA285 4.6 46.1 1.0
CB B:LEU286 4.6 31.8 0.4
HB2 B:SER284 4.6 51.1 1.0
CG B:LEU286 4.7 30.2 0.6
CB B:LEU286 4.7 31.8 0.6
CA A:LEU286 4.7 31.9 1.0
HD11 B:LEU286 4.8 35.3 0.4
CD1 B:LEU286 4.8 29.2 0.4
HD22 B:LEU286 4.8 40.6 0.4
CD1 A:LEU286 4.8 42.8 1.0
HA A:ALA285 4.8 46.4 1.0
CA B:LEU286 4.9 28.4 0.4
HD12 B:LEU286 4.9 35.3 0.4
CA B:LEU286 4.9 28.4 0.6
CD1 B:LEU286 5.0 31.4 0.6
HB1 B:ALA285 5.0 46.1 1.0

Reference:

R.Voget, J.Breidenbach, T.Claff, A.Hingst, K.Sylvester, C.Steinebach, L.P.Vu, R.H.Weisse, U.Bartz, N.Strater, C.E.Muller, M.Gutschow. Development of An Active-Site Titrant For Sars-Cov-2 Main Protease As An Indispensable Tool For Evaluating Enzyme Kinetics. Acta Pharm Sin B V. 14 2349 2024.
ISSN: ISSN 2211-3835
PubMed: 38799620
DOI: 10.1016/J.APSB.2024.03.001
Page generated: Tue Jul 30 11:55:02 2024

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