Atomistry » Fluorine » PDB 8dxh-8e72 » 8e5c
Atomistry »
  Fluorine »
    PDB 8dxh-8e72 »
      8e5c »

Fluorine in PDB 8e5c: Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States

Enzymatic activity of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States

All present enzymatic activity of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States, PDB code: 8e5c was solved by A.M.Shaqra, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.41 / 2.20
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 45.129, 63.693, 105.323, 90, 90, 90
R / Rfree (%) 19.6 / 25.4

Other elements in 8e5c:

The structure of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Sodium (Na) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States (pdb code 8e5c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States, PDB code: 8e5c:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8e5c

Go back to Fluorine Binding Sites List in 8e5c
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


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 Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:28.6
occ:0.50
 F1 A:4WI502 0.0 28.6 0.5
F1 A:4WI502 0.1 28.2 0.5
C22 A:4WI502 1.3 22.8 0.5
C22 A:4WI502 1.4 22.9 0.5
F3 A:4WI502 2.2 22.9 0.5
F3 A:4WI502 2.2 23.0 0.5
F2 A:4WI502 2.2 21.9 0.5
F2 A:4WI502 2.2 21.9 0.5
C21 A:4WI502 2.3 22.8 0.5
C21 A:4WI502 2.3 23.0 0.5
O A:HOH612 2.8 30.2 1.0
N4 A:4WI502 3.0 18.8 0.5
O A:HOH854 3.0 19.7 1.0
N4 A:4WI502 3.0 18.4 0.5
O A:HOH734 3.1 28.6 1.0
O4 A:4WI502 3.1 20.6 0.5
O4 A:4WI502 3.2 20.7 0.5
O A:GLU166 3.7 21.5 1.0
O A:THR190 3.7 25.8 1.0
CD A:PRO168 3.8 32.3 1.0
CG A:PRO168 4.1 36.2 1.0
O A:GLN192 4.3 29.0 1.0
C14 A:4WI502 4.3 18.6 0.5
CA A:LEU167 4.3 16.0 1.0
C14 A:4WI502 4.3 18.6 0.5
CD2 A:LEU167 4.3 20.5 1.0
CB A:GLN192 4.4 18.2 1.0
N A:PRO168 4.5 22.8 1.0
C16 A:4WI502 4.5 14.7 0.5
N A:GLN192 4.5 26.5 1.0
C16 A:4WI502 4.6 14.1 0.5
C A:GLU166 4.7 8.0 1.0
CE A:MET165 4.7 18.6 1.0
C A:LEU167 4.7 19.0 1.0
CA A:GLN192 4.9 14.5 1.0
N A:LEU167 5.0 16.0 1.0
C A:THR190 5.0 22.3 1.0
C15 A:4WI502 5.0 18.5 0.5
C A:GLN192 5.0 28.2 1.0

Fluorine binding site 2 out of 6 in 8e5c

Go back to Fluorine Binding Sites List in 8e5c
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:28.2
occ:0.50
 F1 A:4WI502 0.0 28.2 0.5
F1 A:4WI502 0.1 28.6 0.5
C22 A:4WI502 1.4 22.8 0.5
C22 A:4WI502 1.4 22.9 0.5
F3 A:4WI502 2.2 22.9 0.5
F2 A:4WI502 2.2 21.9 0.5
F2 A:4WI502 2.2 21.9 0.5
F3 A:4WI502 2.3 23.0 0.5
C21 A:4WI502 2.4 22.8 0.5
C21 A:4WI502 2.4 23.0 0.5
O A:HOH612 2.7 30.2 1.0
O A:HOH854 3.0 19.7 1.0
N4 A:4WI502 3.1 18.8 0.5
O A:HOH734 3.1 28.6 1.0
N4 A:4WI502 3.2 18.4 0.5
O4 A:4WI502 3.2 20.6 0.5
O4 A:4WI502 3.2 20.7 0.5
O A:THR190 3.7 25.8 1.0
CD A:PRO168 3.7 32.3 1.0
O A:GLU166 3.8 21.5 1.0
CG A:PRO168 4.0 36.2 1.0
O A:GLN192 4.2 29.0 1.0
CD2 A:LEU167 4.3 20.5 1.0
CA A:LEU167 4.3 16.0 1.0
CB A:GLN192 4.3 18.2 1.0
C14 A:4WI502 4.4 18.6 0.5
N A:GLN192 4.4 26.5 1.0
C14 A:4WI502 4.4 18.6 0.5
N A:PRO168 4.4 22.8 1.0
C16 A:4WI502 4.6 14.7 0.5
C16 A:4WI502 4.7 14.1 0.5
C A:LEU167 4.8 19.0 1.0
CE A:MET165 4.8 18.6 1.0
C A:GLU166 4.8 8.0 1.0
CA A:GLN192 4.8 14.5 1.0
C A:GLN192 4.9 28.2 1.0
C A:THR190 4.9 22.3 1.0

Fluorine binding site 3 out of 6 in 8e5c

Go back to Fluorine Binding Sites List in 8e5c
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:21.9
occ:0.50
 F2 A:4WI502 0.0 21.9 0.5
F2 A:4WI502 0.1 21.9 0.5
C22 A:4WI502 1.3 22.8 0.5
C22 A:4WI502 1.4 22.9 0.5
F3 A:4WI502 2.2 22.9 0.5
F3 A:4WI502 2.2 23.0 0.5
F1 A:4WI502 2.2 28.2 0.5
F1 A:4WI502 2.2 28.6 0.5
C21 A:4WI502 2.3 22.8 0.5
C21 A:4WI502 2.4 23.0 0.5
O4 A:4WI502 2.6 20.6 0.5
O4 A:4WI502 2.6 20.7 0.5
CE A:MET165 3.0 18.6 1.0
NE2 A:GLN192 3.2 17.8 1.0
O A:THR190 3.3 25.8 1.0
CB A:GLN192 3.6 18.2 1.0
N4 A:4WI502 3.7 18.8 0.5
CD A:GLN192 3.7 16.7 1.0
N4 A:4WI502 3.7 18.4 0.5
O A:ARG188 3.7 19.8 1.0
CG A:GLN192 3.8 13.7 1.0
O A:HOH612 3.9 30.2 1.0
N A:THR190 4.3 19.8 1.0
C A:THR190 4.4 22.3 1.0
N A:GLN192 4.4 26.5 1.0
OE1 A:GLN192 4.5 16.8 1.0
CA A:GLN192 4.6 14.5 1.0
CD2 A:LEU167 4.6 20.5 1.0
O A:HOH854 4.7 19.7 1.0
C14 A:4WI502 4.8 18.6 0.5
SD A:MET165 4.8 25.4 1.0
C14 A:4WI502 4.8 18.6 0.5
C A:ARG188 4.8 13.7 1.0
CA A:GLN189 4.9 25.1 1.0
O A:GLU166 4.9 21.5 1.0
O A:GLN192 5.0 29.0 1.0

Fluorine binding site 4 out of 6 in 8e5c

Go back to Fluorine Binding Sites List in 8e5c
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:21.9
occ:0.50
 F2 A:4WI502 0.0 21.9 0.5
F2 A:4WI502 0.1 21.9 0.5
C22 A:4WI502 1.4 22.8 0.5
C22 A:4WI502 1.4 22.9 0.5
F3 A:4WI502 2.2 22.9 0.5
F1 A:4WI502 2.2 28.2 0.5
F1 A:4WI502 2.2 28.6 0.5
F3 A:4WI502 2.3 23.0 0.5
C21 A:4WI502 2.4 22.8 0.5
C21 A:4WI502 2.4 23.0 0.5
O4 A:4WI502 2.6 20.6 0.5
O4 A:4WI502 2.7 20.7 0.5
CE A:MET165 3.1 18.6 1.0
NE2 A:GLN192 3.1 17.8 1.0
O A:THR190 3.3 25.8 1.0
CB A:GLN192 3.5 18.2 1.0
CD A:GLN192 3.6 16.7 1.0
O A:ARG188 3.7 19.8 1.0
N4 A:4WI502 3.7 18.8 0.5
N4 A:4WI502 3.8 18.4 0.5
CG A:GLN192 3.8 13.7 1.0
O A:HOH612 3.8 30.2 1.0
N A:THR190 4.3 19.8 1.0
C A:THR190 4.4 22.3 1.0
N A:GLN192 4.4 26.5 1.0
OE1 A:GLN192 4.5 16.8 1.0
CA A:GLN192 4.5 14.5 1.0
CD2 A:LEU167 4.5 20.5 1.0
O A:HOH854 4.7 19.7 1.0
SD A:MET165 4.8 25.4 1.0
C A:ARG188 4.8 13.7 1.0
C14 A:4WI502 4.9 18.6 0.5
C14 A:4WI502 4.9 18.6 0.5
CA A:GLN189 4.9 25.1 1.0
O A:GLU166 4.9 21.5 1.0
O A:GLN192 4.9 29.0 1.0

Fluorine binding site 5 out of 6 in 8e5c

Go back to Fluorine Binding Sites List in 8e5c
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:23.0
occ:0.50
 F3 A:4WI502 0.0 23.0 0.5
F3 A:4WI502 0.1 22.9 0.5
C22 A:4WI502 1.4 22.9 0.5
C22 A:4WI502 1.4 22.8 0.5
F1 A:4WI502 2.2 28.6 0.5
F2 A:4WI502 2.2 21.9 0.5
F2 A:4WI502 2.3 21.9 0.5
F1 A:4WI502 2.3 28.2 0.5
C21 A:4WI502 2.3 22.8 0.5
C21 A:4WI502 2.4 23.0 0.5
N4 A:4WI502 2.8 18.8 0.5
O A:GLU166 2.8 21.5 1.0
N4 A:4WI502 2.8 18.4 0.5
CE A:MET165 3.0 18.6 1.0
O4 A:4WI502 3.3 20.6 0.5
O4 A:4WI502 3.3 20.7 0.5
C A:GLU166 3.5 8.0 1.0
CD2 A:LEU167 3.6 20.5 1.0
CA A:LEU167 3.8 16.0 1.0
N A:LEU167 3.9 16.0 1.0
CB A:MET165 4.2 12.4 1.0
CG A:LEU167 4.2 13.2 1.0
C14 A:4WI502 4.2 18.6 0.5
C14 A:4WI502 4.2 18.6 0.5
O A:HOH734 4.2 28.6 1.0
CG A:MET165 4.3 13.9 1.0
N A:GLU166 4.3 13.2 1.0
SD A:MET165 4.4 25.4 1.0
CB A:LEU167 4.6 13.9 1.0
CA A:GLU166 4.6 17.1 1.0
C13 A:4WI502 4.6 17.1 0.5
C13 A:4WI502 4.6 17.0 0.5
O3 A:4WI502 4.7 15.7 0.5
O A:HOH612 4.7 30.2 1.0
O3 A:4WI502 4.7 15.5 0.5
CB A:GLN192 4.7 18.2 1.0
CD A:PRO168 4.7 32.3 1.0
C A:LEU167 4.8 19.0 1.0
NE2 A:GLN192 4.8 17.8 1.0
C A:MET165 4.9 14.3 1.0

Fluorine binding site 6 out of 6 in 8e5c

Go back to Fluorine Binding Sites List in 8e5c
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:22.9
occ:0.50
 F3 A:4WI502 0.0 22.9 0.5
F3 A:4WI502 0.1 23.0 0.5
C22 A:4WI502 1.4 22.9 0.5
C22 A:4WI502 1.4 22.8 0.5
F1 A:4WI502 2.2 28.6 0.5
F2 A:4WI502 2.2 21.9 0.5
F1 A:4WI502 2.2 28.2 0.5
F2 A:4WI502 2.2 21.9 0.5
C21 A:4WI502 2.4 22.8 0.5
C21 A:4WI502 2.4 23.0 0.5
O A:GLU166 2.9 21.5 1.0
N4 A:4WI502 2.9 18.8 0.5
N4 A:4WI502 2.9 18.4 0.5
CE A:MET165 3.0 18.6 1.0
O4 A:4WI502 3.4 20.6 0.5
O4 A:4WI502 3.4 20.7 0.5
CD2 A:LEU167 3.5 20.5 1.0
C A:GLU166 3.5 8.0 1.0
CA A:LEU167 3.7 16.0 1.0
N A:LEU167 3.9 16.0 1.0
CG A:LEU167 4.1 13.2 1.0
O A:HOH734 4.2 28.6 1.0
CB A:MET165 4.3 12.4 1.0
C14 A:4WI502 4.3 18.6 0.5
C14 A:4WI502 4.3 18.6 0.5
CG A:MET165 4.3 13.9 1.0
N A:GLU166 4.4 13.2 1.0
SD A:MET165 4.4 25.4 1.0
CB A:LEU167 4.5 13.9 1.0
CA A:GLU166 4.6 17.1 1.0
O A:HOH612 4.6 30.2 1.0
CB A:GLN192 4.6 18.2 1.0
CD A:PRO168 4.6 32.3 1.0
C13 A:4WI502 4.7 17.1 0.5
C13 A:4WI502 4.7 17.0 0.5
C A:LEU167 4.8 19.0 1.0
O3 A:4WI502 4.8 15.7 0.5
O3 A:4WI502 4.8 15.5 0.5
NE2 A:GLN192 4.8 17.8 1.0
C A:MET165 5.0 14.3 1.0

Reference:

A.M.Shaqra, C.A.Schiffer. Crystal Structure of Sars Cov-2 Mpro Mutant L50F with Nirmatrelvir Captured in Two Conformational States To Be Published.
Page generated: Wed Jul 16 03:39:15 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy