Atomistry » Fluorine » PDB 7v3t-7vr7 » 7vlq
Atomistry »
  Fluorine »
    PDB 7v3t-7vr7 »
      7vlq »

Fluorine in PDB 7vlq: Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121, PDB code: 7vlq was solved by X.L.Zhou, F.L.Zhong, C.Lin, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.64 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.854, 102.016, 103.27, 90, 90, 90
R / Rfree (%) 20 / 22.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121 (pdb code 7vlq). 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 Main Protease in Complex with PF07321332 in Spacegroup P212121, PDB code: 7vlq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7vlq

Go back to Fluorine Binding Sites List in 7vlq
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121


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 Main Protease in Complex with PF07321332 in Spacegroup P212121 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.3
occ:1.00
 F1 A:4WI401 0.0 32.3 1.0
C22 A:4WI401 1.3 30.5 1.0
F2 A:4WI401 2.2 33.1 1.0
F3 A:4WI401 2.2 31.0 1.0
C21 A:4WI401 2.3 27.0 1.0
O4 A:4WI401 2.6 28.9 1.0
CG A:GLN192 3.1 31.7 1.0
O A:THR190 3.3 29.9 1.0
CE A:MET165 3.3 30.2 1.0
NE2 A:GLN192 3.4 25.1 1.0
N4 A:4WI401 3.5 24.8 1.0
CD A:GLN192 3.7 30.4 1.0
O A:ARG188 4.1 19.1 1.0
N A:GLN192 4.4 25.8 1.0
CD2 A:LEU167 4.4 28.4 1.0
CB A:GLN192 4.4 29.7 1.0
C A:THR190 4.4 28.4 1.0
N A:THR190 4.5 27.2 1.0
O A:GLU166 4.6 21.5 1.0
O A:GLN192 4.7 26.5 1.0
C14 A:4WI401 4.7 24.4 1.0
OE1 A:GLN192 4.8 23.8 1.0
CA A:GLN192 4.8 26.6 1.0
CA A:GLN189 4.9 21.4 1.0
SD A:MET165 5.0 32.6 1.0

Fluorine binding site 2 out of 6 in 7vlq

Go back to Fluorine Binding Sites List in 7vlq
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121


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 Main Protease in Complex with PF07321332 in Spacegroup P212121 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.1
occ:1.00
 F2 A:4WI401 0.0 33.1 1.0
C22 A:4WI401 1.3 30.5 1.0
F1 A:4WI401 2.2 32.3 1.0
F3 A:4WI401 2.2 31.0 1.0
C21 A:4WI401 2.3 27.0 1.0
N4 A:4WI401 2.7 24.8 1.0
O A:GLU166 2.8 21.5 1.0
CE A:MET165 2.9 30.2 1.0
O4 A:4WI401 3.3 28.9 1.0
C A:GLU166 3.5 24.6 1.0
CD2 A:LEU167 3.6 28.4 1.0
CA A:LEU167 3.8 22.3 1.0
N A:LEU167 3.9 20.7 1.0
CG A:MET165 3.9 24.3 1.0
CG A:LEU167 4.0 27.2 1.0
CB A:MET165 4.0 16.9 1.0
SD A:MET165 4.1 32.6 1.0
C14 A:4WI401 4.1 24.4 1.0
N A:GLU166 4.2 19.3 1.0
O A:HOH558 4.3 25.6 1.0
O3 A:4WI401 4.4 20.3 1.0
C13 A:4WI401 4.5 25.0 1.0
CG A:GLN192 4.5 31.7 1.0
CB A:LEU167 4.5 21.3 1.0
CA A:GLU166 4.5 20.9 1.0
NE2 A:GLN192 4.6 25.1 1.0
C A:MET165 4.8 21.0 1.0
CD A:GLN192 4.8 30.4 1.0
C A:LEU167 4.9 26.4 1.0
CD A:PRO168 5.0 29.3 1.0

Fluorine binding site 3 out of 6 in 7vlq

Go back to Fluorine Binding Sites List in 7vlq
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121


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 Main Protease in Complex with PF07321332 in Spacegroup P212121 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:31.0
occ:1.00
 F3 A:4WI401 0.0 31.0 1.0
C22 A:4WI401 1.3 30.5 1.0
F2 A:4WI401 2.2 33.1 1.0
F1 A:4WI401 2.2 32.3 1.0
C21 A:4WI401 2.3 27.0 1.0
N4 A:4WI401 2.9 24.8 1.0
O A:HOH558 2.9 25.6 1.0
O A:GLU166 3.1 21.5 1.0
O4 A:4WI401 3.2 28.9 1.0
CD A:PRO168 3.6 29.3 1.0
CA A:LEU167 3.7 22.3 1.0
C A:GLU166 4.1 24.6 1.0
N A:PRO168 4.2 27.3 1.0
C A:LEU167 4.2 26.4 1.0
CD2 A:LEU167 4.2 28.4 1.0
C14 A:4WI401 4.3 24.4 1.0
N A:LEU167 4.3 20.7 1.0
O A:GLN192 4.4 26.5 1.0
C16 A:4WI401 4.4 25.7 1.0
CB A:LEU167 4.7 21.3 1.0
CG A:GLN192 4.7 31.7 1.0
CG A:LEU167 4.8 27.2 1.0
CG A:PRO168 4.8 36.4 1.0
CE A:MET165 4.8 30.2 1.0
O A:THR190 4.8 29.9 1.0
C15 A:4WI401 4.9 27.0 1.0

Fluorine binding site 4 out of 6 in 7vlq

Go back to Fluorine Binding Sites List in 7vlq
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121


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 Main Protease in Complex with PF07321332 in Spacegroup P212121 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.3
occ:1.00
 F1 B:4WI401 0.0 33.3 1.0
C22 B:4WI401 1.4 33.9 1.0
F3 B:4WI401 2.0 33.6 1.0
F2 B:4WI401 2.0 31.5 1.0
C21 B:4WI401 2.3 29.3 1.0
O4 B:4WI401 2.5 32.1 1.0
CG B:GLN192 2.9 31.6 1.0
O B:THR190 3.0 29.4 1.0
NE2 B:GLN192 3.1 29.2 1.0
CD B:GLN192 3.5 30.4 1.0
N4 B:4WI401 3.5 25.5 1.0
CE B:MET165 3.5 29.9 1.0
N B:GLN192 4.2 22.9 1.0
C B:THR190 4.2 36.9 1.0
CB B:GLN192 4.2 30.5 1.0
O B:ARG188 4.3 26.3 1.0
CD2 B:LEU167 4.4 26.4 1.0
N B:THR190 4.4 33.5 1.0
OE1 B:GLN192 4.6 22.7 1.0
O B:GLN192 4.7 24.1 1.0
O B:GLU166 4.7 24.2 1.0
C14 B:4WI401 4.7 25.0 1.0
CA B:GLN192 4.7 25.9 1.0
C B:ALA191 4.9 28.2 1.0
C B:GLN192 5.0 25.7 1.0

Fluorine binding site 5 out of 6 in 7vlq

Go back to Fluorine Binding Sites List in 7vlq
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121


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 Main Protease in Complex with PF07321332 in Spacegroup P212121 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:31.5
occ:1.00
 F2 B:4WI401 0.0 31.5 1.0
C22 B:4WI401 1.1 33.9 1.0
F3 B:4WI401 1.9 33.6 1.0
F1 B:4WI401 2.0 33.3 1.0
C21 B:4WI401 2.3 29.3 1.0
N4 B:4WI401 2.9 25.5 1.0
O4 B:4WI401 3.1 32.1 1.0
O B:HOH528 3.3 31.0 1.0
O B:GLU166 3.3 24.2 1.0
CA B:LEU167 3.8 23.9 1.0
CD B:PRO168 3.8 28.1 1.0
O B:GLN192 4.2 24.1 1.0
CD2 B:LEU167 4.2 26.4 1.0
C B:GLU166 4.2 23.4 1.0
CG B:GLN192 4.2 31.6 1.0
O B:THR190 4.3 29.4 1.0
C14 B:4WI401 4.3 25.0 1.0
N B:PRO168 4.4 25.7 1.0
C B:LEU167 4.4 29.2 1.0
N B:LEU167 4.4 23.9 1.0
CE B:MET165 4.6 29.9 1.0
N B:GLN192 4.6 22.9 1.0
C16 B:4WI401 4.7 24.9 1.0
CB B:LEU167 4.7 22.8 1.0
CG B:LEU167 4.8 25.3 1.0
C B:GLN192 4.9 25.7 1.0
CG B:PRO168 4.9 32.6 1.0

Fluorine binding site 6 out of 6 in 7vlq

Go back to Fluorine Binding Sites List in 7vlq
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with PF07321332 in Spacegroup P212121


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 Main Protease in Complex with PF07321332 in Spacegroup P212121 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.6
occ:1.00
 F3 B:4WI401 0.0 33.6 1.0
C22 B:4WI401 1.1 33.9 1.0
F2 B:4WI401 1.9 31.5 1.0
F1 B:4WI401 2.0 33.3 1.0
C21 B:4WI401 2.2 29.3 1.0
N4 B:4WI401 2.7 25.5 1.0
O B:GLU166 2.9 24.2 1.0
CE B:MET165 2.9 29.9 1.0
O4 B:4WI401 3.1 32.1 1.0
C B:GLU166 3.6 23.4 1.0
CD2 B:LEU167 3.6 26.4 1.0
CA B:LEU167 3.8 23.9 1.0
N B:LEU167 4.0 23.9 1.0
C14 B:4WI401 4.1 25.0 1.0
CG B:LEU167 4.1 25.3 1.0
CG B:GLN192 4.1 31.6 1.0
CB B:MET165 4.2 18.2 1.0
NE2 B:GLN192 4.3 29.2 1.0
O B:HOH528 4.3 31.0 1.0
N B:GLU166 4.4 21.1 1.0
SD B:MET165 4.4 30.0 1.0
O3 B:4WI401 4.5 23.3 1.0
C13 B:4WI401 4.5 23.7 1.0
CG B:MET165 4.5 21.4 1.0
CB B:LEU167 4.5 22.8 1.0
CD B:GLN192 4.6 30.4 1.0
CA B:GLU166 4.6 23.0 1.0
C B:LEU167 4.9 29.2 1.0
CD B:PRO168 5.0 28.1 1.0
O B:THR190 5.0 29.4 1.0

Reference:

J.Li, C.Lin, X.Zhou, F.Zhong, P.Zeng, Y.Yang, Y.Zhang, B.Yu, X.Fan, P.J.Mccormick, R.Fu, Y.Fu, H.Jiang, J.Zhang. Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate Pf-07321332. J.Virol. V. 96 01321 2022.
ISSN: ESSN 1098-5514
PubMed: 35389231
DOI: 10.1128/JVI.02013-21
Page generated: Wed Jul 16 01:16:51 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