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Fluorine in PDB 7mb2: Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144

Enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144:
3.4.22.69;

Protein crystallography data

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144, PDB code: 7mb2 was solved by G.J.Lockbaum, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.20 / 1.89
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.62, 104.5, 52.51, 90, 104.05, 90
R / Rfree (%) 16.7 / 21

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 (pdb code 7mb2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144, PDB code: 7mb2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7mb2

Go back to Fluorine Binding Sites List in 7mb2
Fluorine binding site 1 out of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:35.8
occ:1.00
F39 A:YVM401 0.0 35.8 1.0
C33 A:YVM401 1.3 28.5 1.0
C34 A:YVM401 2.5 29.1 1.0
C38 A:YVM401 2.5 32.6 1.0
HB2 A:GLN192 2.5 40.5 1.0
H341 A:YVM401 2.7 35.0 1.0
HD23 A:LEU167 2.7 45.6 1.0
H381 A:YVM401 2.7 39.3 1.0
HE21 A:GLN192 2.8 35.3 1.0
HE3 A:MET165 2.9 37.8 1.0
HD22 A:LEU167 3.0 45.6 1.0
NE2 A:GLN192 3.1 29.3 1.0
CD2 A:LEU167 3.1 37.9 1.0
HD21 A:LEU167 3.2 45.6 1.0
HE22 A:GLN192 3.4 35.3 1.0
CB A:GLN192 3.4 33.6 1.0
HG3 A:GLN192 3.5 39.0 1.0
CD A:GLN192 3.5 31.0 1.0
CG A:GLN192 3.7 32.4 1.0
CE A:MET165 3.7 31.4 1.0
H A:GLN192 3.8 43.1 1.0
O A:THR190 3.8 38.0 1.0
HE1 A:MET165 3.8 37.8 1.0
C35 A:YVM401 3.9 30.0 1.0
C37 A:YVM401 3.9 28.2 1.0
O A:HOH511 3.9 41.3 1.0
HB3 A:GLN192 4.0 40.5 1.0
HA A:LEU167 4.1 38.3 1.0
N A:GLN192 4.3 35.8 1.0
HG3 A:MET165 4.3 34.7 1.0
OE1 A:GLN192 4.3 25.0 1.0
CA A:GLN192 4.3 37.5 1.0
C36 A:YVM401 4.4 23.6 1.0
SD A:MET165 4.4 33.5 1.0
HE2 A:MET165 4.4 37.8 1.0
HD3 A:PRO168 4.5 49.3 1.0
O A:GLN192 4.5 38.5 1.0
H A:THR190 4.6 44.0 1.0
CG A:LEU167 4.6 35.1 1.0
H351 A:YVM401 4.6 36.1 1.0
H371 A:YVM401 4.6 34.0 1.0
HG2 A:GLN192 4.6 39.0 1.0
O A:ARG188 4.7 24.7 1.0
C A:GLN192 4.8 37.8 1.0
HD1 A:PHE185 4.8 32.6 1.0
CG A:MET165 4.9 28.8 1.0
HG A:LEU167 4.9 42.3 1.0
HB2 A:MET165 5.0 29.4 1.0
HA A:GLN189 5.0 44.5 1.0
CA A:LEU167 5.0 31.8 1.0

Fluorine binding site 2 out of 2 in 7mb2

Go back to Fluorine Binding Sites List in 7mb2
Fluorine binding site 2 out of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:38.5
occ:1.00
F39 B:YVM401 0.0 38.5 1.0
C33 B:YVM401 1.4 25.2 1.0
HB2 B:GLN192 2.5 36.1 1.0
C38 B:YVM401 2.5 29.4 1.0
C34 B:YVM401 2.5 31.1 1.0
H381 B:YVM401 2.7 35.4 1.0
H341 B:YVM401 2.7 37.4 1.0
HD23 B:LEU167 2.8 36.0 1.0
HE3 B:MET165 2.9 41.4 1.0
HE21 B:GLN192 3.0 31.8 1.0
NE2 B:GLN192 3.1 26.4 1.0
HD21 B:LEU167 3.1 36.0 1.0
CD B:GLN192 3.2 24.6 1.0
HG3 B:GLN192 3.2 35.3 1.0
CD2 B:LEU167 3.2 29.9 1.0
HD22 B:LEU167 3.2 36.0 1.0
CB B:GLN192 3.3 30.0 1.0
CG B:GLN192 3.4 29.3 1.0
HE22 B:GLN192 3.4 31.8 1.0
H B:GLN192 3.5 26.7 1.0
CE B:MET165 3.6 34.4 1.0
HE1 B:MET165 3.7 41.4 1.0
O B:THR190 3.7 24.7 1.0
OE1 B:GLN192 3.7 30.6 1.0
C35 B:YVM401 3.9 25.2 1.0
C37 B:YVM401 3.9 29.3 1.0
HB3 B:GLN192 3.9 36.1 1.0
N B:GLN192 4.0 22.2 1.0
O B:HOH579 4.1 34.0 1.0
CA B:GLN192 4.1 31.1 1.0
HG3 B:MET165 4.3 35.9 1.0
HG2 B:GLN192 4.3 35.3 1.0
SD B:MET165 4.4 36.0 1.0
HA B:LEU167 4.4 31.7 1.0
O B:GLN192 4.4 33.9 1.0
C36 B:YVM401 4.4 28.6 1.0
HE2 B:MET165 4.4 41.4 1.0
HD1 B:PHE185 4.5 32.4 1.0
H351 B:YVM401 4.6 30.4 1.0
C B:GLN192 4.6 26.2 1.0
H371 B:YVM401 4.6 35.2 1.0
HD3 B:PRO168 4.7 39.3 1.0
CG B:LEU167 4.7 31.9 1.0
O B:ARG188 4.9 25.8 1.0
CG B:MET165 4.9 29.8 1.0
HA B:ALA191 4.9 34.5 1.0
HA B:GLN189 4.9 35.0 1.0
HA B:GLN192 4.9 37.5 1.0
C B:THR190 4.9 23.4 1.0
HG B:LEU167 4.9 38.4 1.0

Reference:

G.J.Lockbaum, C.A.Schiffer. Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 To Be Published.
Page generated: Tue Jul 15 21:37:17 2025

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