Chlorine in PDB 7m90: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50

Enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50, PDB code: 7m90 was solved by M.G.Deshmukh, J.A.Ippolito, C.H.Zhang, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.15 / 2.19
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 96.807, 82.66, 54.667, 90, 117.53, 90
R / Rfree (%) 21.6 / 27.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50 (pdb code 7m90). 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 the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50, PDB code: 7m90:

Chlorine binding site 1 out of 1 in 7m90

Go back to Chlorine Binding Sites List in 7m90
Chlorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50


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 the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 50 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:31.9
occ:1.00
 CL1 A:YTS401 0.0 31.9 1.0
C17 A:YTS401 1.8 30.0 1.0
C18 A:YTS401 2.7 29.1 1.0
C16 A:YTS401 2.8 23.9 1.0
H11 A:YTS401 2.9 34.8 1.0
H10 A:YTS401 2.9 28.5 1.0
CB A:ASP187 3.4 22.0 1.0
CA A:ASP187 3.4 24.6 1.0
C A:ASP187 3.4 28.4 1.0
ND1 A:HIS41 3.5 32.8 1.0
CE A:MET49 3.7 45.4 1.0
O A:ASP187 3.8 28.9 1.0
N A:ARG188 3.8 30.6 1.0
CG A:HIS41 4.0 31.0 1.0
CB A:HIS41 4.0 29.7 1.0
C19 A:YTS401 4.0 29.3 1.0
C15 A:YTS401 4.1 25.2 1.0
CE1 A:HIS41 4.3 29.2 1.0
CA A:ARG188 4.4 34.1 1.0
SD A:MET165 4.5 32.0 1.0
C26 A:YTS401 4.6 25.2 1.0
O A:HIS164 4.6 25.3 1.0
O A:HOH515 4.6 22.5 1.0
CG A:ASP187 4.6 24.2 1.0
OH A:TYR54 4.7 27.4 1.0
C A:ARG188 4.8 33.9 1.0
N A:ASP187 4.8 21.3 1.0
CD2 A:HIS41 4.9 29.4 1.0
SD A:MET49 4.9 53.1 1.0
O A:ARG188 5.0 31.9 1.0

Reference:

M.G.Deshmukh, J.A.Ippolito, C.-H.Zhang, E.A.Stone, R.A.Reilly, S.J.Miller, W.L.Jorgensen, K.S.Anderson. Structure-Guided Design of A Perampanel-Derived Pharmacophore Targeting the Sars-Cov-2 Main Protease Structure 2021.
ISSN: ISSN 0969-2126
DOI: 10.1016/J.STR.2021.06.002
Page generated: Tue Jul 30 00:26:58 2024

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