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Fluorine in PDB 4ow0: 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: 4ow0 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) 31.79 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 119.421, 74.388, 98.328, 90.00, 104.11, 90.00
R / Rfree (%) 17.6 / 20.5

Other elements in 4ow0:

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

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 4ow0). 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: 4ow0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4ow0

Go back to Fluorine Binding Sites List in 4ow0
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:35.5
occ:1.00
F29 A:S88902 0.0 35.5 1.0
C27 A:S88902 1.3 31.6 1.0
C26 A:S88902 2.3 34.5 1.0
C28 A:S88902 2.4 35.0 1.0
HD3 B:PRO248 2.5 25.0 1.0
HE2 A:TYR269 2.7 31.0 1.0
HD2 A:TYR269 2.8 29.5 1.0
HE3 B:MET209 2.8 37.0 1.0
HG3 B:MET209 3.0 37.4 1.0
HG3 A:GLN270 3.0 46.6 1.0
HG3 B:PRO248 3.2 26.9 1.0
CD B:PRO248 3.3 20.8 1.0
CE2 A:TYR269 3.4 25.8 1.0
CD2 A:TYR269 3.4 24.6 1.0
HG2 B:PRO248 3.5 26.9 1.0
CG B:PRO248 3.5 22.4 1.0
HA A:GLN270 3.6 32.6 1.0
HD2 B:PRO248 3.6 25.0 1.0
C25 A:S88902 3.6 32.1 1.0
CG B:MET209 3.6 31.1 1.0
C23 A:S88902 3.6 32.7 1.0
CE B:MET209 3.7 30.8 1.0
HG2 B:MET209 3.7 37.4 1.0
SD B:MET209 3.9 34.0 1.0
CG A:GLN270 4.0 38.8 1.0
HA2 B:GLY210 4.1 24.7 1.0
C24 A:S88902 4.1 37.4 1.0
HA B:ALA247 4.2 19.5 1.0
HE1 B:MET209 4.2 37.0 1.0
HE2 B:MET209 4.2 37.0 1.0
HG2 A:GLN270 4.3 46.6 1.0
CA A:GLN270 4.4 27.1 1.0
N B:PRO248 4.5 20.2 1.0
CZ A:TYR269 4.7 27.8 1.0
CB A:GLN270 4.7 37.2 1.0
O A:TYR269 4.7 26.6 1.0
CG A:TYR269 4.7 22.4 1.0
HB3 A:GLN270 4.8 44.6 1.0
CD A:GLN270 4.9 46.0 1.0
HE21 A:GLN270 4.9 60.5 1.0
CA B:GLY210 4.9 20.6 1.0
C22 A:S88902 4.9 31.9 1.0
H21 A:DMS903 4.9 49.2 1.0
N B:GLY210 4.9 16.4 1.0
N A:GLN270 4.9 24.9 1.0
HB3 A:TYR269 4.9 28.6 1.0
CB B:PRO248 5.0 19.7 1.0
C A:TYR269 5.0 25.6 1.0

Fluorine binding site 2 out of 2 in 4ow0

Go back to Fluorine Binding Sites List in 4ow0
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:37.4
occ:1.00
F29 B:S88902 0.0 37.4 1.0
C27 B:S88902 1.3 32.4 1.0
C26 B:S88902 2.3 38.4 1.0
C28 B:S88902 2.4 26.2 1.0
HD3 A:PRO248 2.5 23.5 1.0
HE1 B:TYR269 2.9 26.8 1.0
HG3 B:GLN270 3.0 38.0 1.0
HG3 A:MET209 3.0 32.2 1.0
HD1 B:TYR269 3.0 26.5 1.0
HE3 A:MET209 3.1 35.6 1.0
HG3 A:PRO248 3.1 28.9 1.0
CD A:PRO248 3.2 19.6 1.0
HG2 A:PRO248 3.4 28.9 1.0
CG A:PRO248 3.4 24.1 1.0
HD2 A:PRO248 3.6 23.5 1.0
CE1 B:TYR269 3.6 22.3 1.0
C25 B:S88902 3.6 47.5 1.0
CD1 B:TYR269 3.6 22.1 1.0
C23 B:S88902 3.7 35.5 1.0
CG A:MET209 3.7 26.8 1.0
HG2 A:MET209 3.7 32.2 1.0
HA2 A:GLY210 3.8 25.7 1.0
CG B:GLN270 3.8 31.6 1.0
HA B:GLN270 3.9 35.2 1.0
CE A:MET209 3.9 29.7 1.0
HG2 B:GLN270 4.0 38.0 1.0
SD A:MET209 4.0 32.0 1.0
HA A:ALA247 4.1 23.6 1.0
C24 B:S88902 4.2 43.2 1.0
HE1 A:MET209 4.4 35.6 1.0
N A:PRO248 4.5 20.2 1.0
HE2 A:MET209 4.5 35.6 1.0
CA B:GLN270 4.6 29.3 1.0
CB B:GLN270 4.6 29.9 1.0
CA A:GLY210 4.6 21.4 1.0
HE21 B:GLN270 4.7 58.8 1.0
HB3 B:GLN270 4.7 35.8 1.0
N A:GLY210 4.7 23.5 1.0
CD B:GLN270 4.8 40.5 1.0
CZ B:TYR269 4.9 25.3 1.0
C A:MET209 4.9 28.4 1.0
C22 B:S88902 4.9 29.5 1.0
CB A:PRO248 4.9 23.2 1.0
CG B:TYR269 5.0 24.0 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: Sun Dec 13 12:10:05 2020

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