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Fluorine in PDB 7m8o: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19

Enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19:
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 19, PDB code: 7m8o 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) 29.50 / 2.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.841, 101.922, 103.797, 90, 90, 90
R / Rfree (%) 21.1 / 28.8

Other elements in 7m8o:

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19 (pdb code 7m8o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19, PDB code: 7m8o:

Fluorine binding site 1 out of 1 in 7m8o

Go back to Fluorine Binding Sites List in 7m8o
Fluorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 19 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:55.5
occ:1.00
 F1 A:YSM401 0.0 55.5 1.0
C25 A:YSM401 1.4 50.8 1.0
C24 A:YSM401 2.4 48.7 1.0
C26 A:YSM401 2.4 44.8 1.0
O A:THR190 2.5 52.1 1.0
H16 A:YSM401 2.6 58.5 1.0
H17 A:YSM401 2.6 53.7 1.0
O A:HOH548 3.1 52.5 1.0
C A:THR190 3.3 49.2 1.0
N A:GLN192 3.5 49.4 1.0
C21 A:YSM401 3.6 44.9 1.0
CA A:ALA191 3.6 53.5 1.0
C23 A:YSM401 3.6 44.9 1.0
CG A:GLN192 3.7 50.3 1.0
N A:ALA191 3.8 53.1 1.0
CD A:PRO168 3.9 48.5 1.0
CG A:PRO168 3.9 48.7 1.0
C A:ALA191 4.0 52.0 1.0
C22 A:YSM401 4.1 49.1 1.0
H15 A:YSM401 4.4 53.9 1.0
NE2 A:GLN192 4.5 38.8 1.0
CA A:THR190 4.5 50.2 1.0
N A:THR190 4.5 45.4 1.0
CA A:GLN192 4.5 48.6 1.0
O A:GLN192 4.6 53.5 1.0
C A:GLN189 4.6 50.1 1.0
CD A:GLN192 4.6 49.6 1.0
CB A:GLN192 4.7 49.8 1.0
CD2 A:LEU167 4.7 47.3 1.0
O A:GLN189 4.7 51.8 1.0
H13 A:YSM401 4.9 53.5 1.0
O A:HOH536 4.9 48.6 1.0
C20 A:YSM401 4.9 44.6 1.0
C A:GLN192 4.9 54.2 1.0
CB A:ALA191 5.0 46.8 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: Fri Aug 2 09:23:03 2024

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