Atomistry » Fluorine » PDB 4olm-4pa0 » 4ovz
Atomistry »
  Fluorine »
    PDB 4olm-4pa0 »
      4ovz »

Fluorine in PDB 4ovz: X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases

Enzymatic activity of X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases

All present enzymatic activity of X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases:
3.4.19.12; 3.4.22.69;

Protein crystallography data

The structure of X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases, PDB code: 4ovz was solved by Y.M.Baez-Santos, A.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.75 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 119.772, 73.508, 98.269, 90.00, 103.66, 90.00
R / Rfree (%) 18.2 / 24.3

Other elements in 4ovz:

The structure of X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases (pdb code 4ovz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases, PDB code: 4ovz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4ovz

Go back to Fluorine Binding Sites List in 4ovz
Fluorine binding site 1 out of 2 in the X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:25.7
occ:1.00
F55 A:P85902 0.0 25.7 1.0
C26 A:P85902 1.3 30.0 1.0
HA2 B:GLY210 2.4 17.4 1.0
C27 A:P85902 2.4 21.7 1.0
C25 A:P85902 2.4 23.9 1.0
H251 A:P85902 2.6 28.6 1.0
H271 A:P85902 2.6 26.0 1.0
HD3 B:PRO248 2.7 17.4 1.0
HD2 B:PRO248 3.0 17.4 1.0
HG3 A:GLN270 3.1 42.0 1.0
HA B:ALA247 3.1 17.7 1.0
CA B:GLY210 3.2 14.5 1.0
CD B:PRO248 3.3 14.6 1.0
N B:GLY210 3.4 16.3 1.0
H B:GLY210 3.5 19.6 1.0
SD B:MET209 3.6 41.5 1.0
C28 A:P85902 3.6 25.2 1.0
C24 A:P85902 3.7 15.2 1.0
HA3 B:GLY210 3.8 17.4 1.0
HG2 A:GLN270 3.8 42.0 1.0
CG A:GLN270 3.9 35.0 1.0
C B:MET209 4.0 13.6 1.0
CA B:ALA247 4.1 14.8 1.0
C23 A:P85902 4.2 22.9 1.0
C B:GLY210 4.2 15.9 1.0
HG2 B:PRO248 4.2 19.8 1.0
CG B:PRO248 4.3 16.5 1.0
HA A:GLN270 4.3 27.7 1.0
HG3 B:MET209 4.3 36.3 1.0
HB1 B:ALA247 4.4 13.7 1.0
H281 A:P85902 4.4 30.2 1.0
HE21 A:GLN270 4.4 41.7 1.0
N B:PRO248 4.4 11.2 1.0
HD2 A:TYR269 4.4 19.2 1.0
HG3 B:PRO248 4.5 19.8 1.0
CG B:MET209 4.5 30.3 1.0
H241 A:P85902 4.5 18.3 1.0
O B:MET209 4.5 15.3 1.0
HB3 B:MET209 4.5 19.5 1.0
O B:GLY210 4.5 20.7 1.0
O B:SER246 4.6 17.3 1.0
CB B:ALA247 4.6 11.4 1.0
HB2 B:ALA247 4.7 13.7 1.0
CE B:MET209 4.7 29.3 1.0
HA B:MET209 4.7 14.6 1.0
HE2 B:MET209 4.7 35.1 1.0
HE3 B:MET209 4.7 35.1 1.0
HE2 A:TYR269 4.8 23.1 1.0
CA B:MET209 4.8 12.2 1.0
C B:ALA247 4.8 12.9 1.0
CD A:GLN270 4.8 43.2 1.0
CB B:MET209 4.8 16.3 1.0
NE2 A:GLN270 4.9 34.8 1.0
CB A:GLN270 4.9 29.3 1.0
HB3 A:GLN270 4.9 35.1 1.0

Fluorine binding site 2 out of 2 in 4ovz

Go back to Fluorine Binding Sites List in 4ovz
Fluorine binding site 2 out of 2 in the X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F902

b:27.9
occ:1.00
F55 B:P85902 0.0 27.9 1.0
C26 B:P85902 1.3 32.2 1.0
C27 B:P85902 2.4 30.2 1.0
HA2 A:GLY210 2.4 23.6 1.0
C25 B:P85902 2.4 34.1 1.0
HD3 A:PRO248 2.7 15.9 1.0
HG3 A:MET209 2.8 36.8 1.0
HG3 B:GLN270 3.3 34.0 1.0
CA A:GLY210 3.3 19.7 1.0
CD A:PRO248 3.5 13.3 1.0
HA A:ALA247 3.6 21.5 1.0
HD2 A:PRO248 3.6 15.9 1.0
CG A:MET209 3.6 30.7 1.0
C28 B:P85902 3.7 32.5 1.0
N A:GLY210 3.7 20.1 1.0
C24 B:P85902 3.7 31.0 1.0
HA3 A:GLY210 3.7 23.6 1.0
SD A:MET209 3.8 38.7 1.0
HG2 A:MET209 4.0 36.8 1.0
H A:GLY210 4.0 24.1 1.0
HG2 B:GLN270 4.0 34.0 1.0
HG3 A:PRO248 4.1 16.7 1.0
CG B:GLN270 4.1 28.3 1.0
C A:MET209 4.1 18.5 1.0
CG A:PRO248 4.2 13.9 1.0
C23 B:P85902 4.2 28.2 1.0
HG2 A:PRO248 4.2 16.7 1.0
C A:GLY210 4.3 21.6 1.0
O A:MET209 4.3 21.0 1.0
HB1 A:ALA247 4.4 17.1 1.0
HA B:GLN270 4.4 27.1 1.0
CA A:ALA247 4.5 17.9 1.0
HE21 B:GLN270 4.6 31.8 1.0
HD1 B:TYR269 4.6 17.2 1.0
O A:GLY210 4.6 15.1 1.0
N A:PRO248 4.6 11.0 1.0
HE1 B:TYR269 4.7 16.0 1.0
HB2 A:ALA247 4.8 17.1 1.0
CB A:ALA247 4.8 14.2 1.0
CB A:MET209 4.8 21.5 1.0
HE3 A:MET209 4.9 41.5 1.0
HB3 B:GLN270 4.9 28.5 1.0
O A:SER246 4.9 19.0 1.0
CB B:GLN270 5.0 23.7 1.0
CA A:MET209 5.0 16.9 1.0

Reference:

Y.M.Baez-Santos, S.J.Barraza, M.W.Wilson, M.P.Agius, A.M.Mielech, N.M.Davis, S.C.Baker, S.D.Larsen, A.D.Mesecar. X-Ray Structural and Biological Evaluation of A Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases. J.Med.Chem. V. 57 2393 2014.
ISSN: ISSN 1520-4804
PubMed: 24568342
DOI: 10.1021/JM401712T
Page generated: Mon Jul 14 23:59:00 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