Chlorine in PDB 7l12: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 14

Enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 14

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 14:
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 14, PDB code: 7l12 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) 56.84 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.918, 54.02, 44.516, 90, 101.26, 90
R / Rfree (%) 19.1 / 24.9

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 14 (pdb code 7l12). 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 14, PDB code: 7l12:

Chlorine binding site 1 out of 1 in 7l12

Go back to Chlorine Binding Sites List in 7l12
Chlorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 14


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

b:31.8
occ:1.00
 CL23 A:XF4401 0.0 31.8 1.0
C7 A:XF4401 1.8 30.2 1.0
C8 A:XF4401 2.8 24.8 1.0
C5 A:XF4401 2.8 26.8 1.0
O A:ASP187 3.4 20.6 1.0
C A:ASP187 3.4 20.7 1.0
OH A:TYR54 3.5 19.1 1.0
CB A:ASP187 3.7 18.3 1.0
CB A:HIS41 3.8 18.8 1.0
ND1 A:HIS41 3.8 20.7 1.0
N A:ARG188 3.8 21.0 1.0
CA A:ASP187 3.8 18.9 1.0
CG A:HIS41 3.9 18.2 1.0
SD A:MET49 3.9 53.9 1.0
C9 A:XF4401 4.1 26.8 1.0
C4 A:XF4401 4.1 24.6 1.0
CG A:MET49 4.2 34.6 1.0
CA A:ARG188 4.2 20.9 1.0
CB A:MET49 4.5 33.0 1.0
CE1 A:HIS41 4.6 22.0 1.0
C12 A:XF4401 4.6 26.0 1.0
CD2 A:HIS41 4.7 23.8 1.0
CG A:MET165 4.7 29.1 1.0
C A:ARG188 4.8 23.2 1.0
SD A:MET165 4.8 30.0 1.0
O A:HOH620 4.8 17.9 1.0
CG A:ASP187 4.9 18.9 1.0
CZ A:TYR54 4.9 20.1 1.0
N A:GLN189 4.9 19.9 1.0

Reference:

C.H.Zhang, E.A.Stone, M.Deshmukh, J.A.Ippolito, M.M.Ghahremanpour, J.Tirado-Rives, K.A.Spasov, S.Zhang, Y.Takeo, S.N.Kudalkar, Z.Liang, F.Isaacs, B.Lindenbach, S.J.Miller, K.S.Anderson, W.L.Jorgensen. Potent Noncovalent Inhibitors of the Main Protease of Sars-Cov-2 From Molecular Sculpting of the Drug Perampanel Guided By Free Energy Perturbation Calculations Acs Central Science 2021.
DOI: 10.1021/ACSCENTSCI.1C00039
Page generated: Mon Jul 29 23:47:45 2024

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