Chlorine in PDB 7m91: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25

Enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25:
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 25, PDB code: 7m91 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) 48.78 / 1.95
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 97.817, 80.913, 54.546, 90, 116.58, 90
R / Rfree (%) 19.8 / 23.3

Other elements in 7m91:

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

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 25 (pdb code 7m91). 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 25, PDB code: 7m91:

Chlorine binding site 1 out of 1 in 7m91

Go back to Chlorine Binding Sites List in 7m91
Chlorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25


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

b:34.1
occ:1.00
 CL1 A:YU4401 0.0 34.1 1.0
C22 A:YU4401 1.8 29.0 1.0
C21 A:YU4401 2.7 25.6 1.0
C23 A:YU4401 2.7 21.4 1.0
H15 A:YU4401 2.8 30.6 1.0
H16 A:YU4401 2.8 25.6 1.0
C A:ASP187 3.4 24.1 1.0
O A:ASP187 3.4 25.1 1.0
CB A:HIS41 3.6 20.6 1.0
CG A:HIS41 3.8 24.2 1.0
CA A:ASP187 3.8 22.5 1.0
CB A:ASP187 3.8 21.0 1.0
CD2 A:HIS41 3.8 20.2 1.0
N A:ARG188 3.8 22.0 1.0
CE A:MET49 3.9 45.7 1.0
C17 A:YU4401 4.0 29.0 1.0
OH A:TYR54 4.0 25.5 1.0
C15 A:YU4401 4.0 22.8 1.0
CA A:ARG188 4.2 33.3 1.0
SD A:MET49 4.4 68.2 1.0
C16 A:YU4401 4.5 24.3 1.0
SD A:MET165 4.5 31.0 1.0
ND1 A:HIS41 4.6 24.2 1.0
C A:ARG188 4.6 35.0 1.0
NE2 A:HIS41 4.7 22.8 1.0
CG A:MET165 4.7 23.9 1.0
CG A:ASP187 4.9 21.4 1.0
O A:HOH535 4.9 18.9 1.0
O A:ARG188 5.0 28.3 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 00:27:09 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy