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Zinc 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:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4ow0

Go back to Zinc Binding Sites List in 4ow0
Zinc 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 Zinc with other atoms in the Zn 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:Zn901

b:0.9
occ:1.00
SG A:CYS190 2.5 0.9 1.0
HB2 A:CYS193 2.5 0.1 1.0
SG A:CYS193 2.5 0.1 1.0
SG A:CYS227 2.6 0.1 1.0
HB3 A:CYS193 2.6 0.1 1.0
CB A:CYS193 2.7 0.6 1.0
SG A:CYS225 2.9 0.2 1.0
CB A:CYS190 3.8 0.3 1.0
HB3 A:CYS190 3.8 0.5 1.0
HB2 A:ALA231 3.8 0.3 1.0
HB2 A:CYS190 3.9 0.5 1.0
H A:CYS227 4.1 0.1 1.0
CA A:CYS193 4.2 0.1 1.0
CB A:CYS227 4.4 0.2 1.0
CB A:CYS225 4.5 0.6 1.0
HA A:CYS193 4.5 0.9 1.0
HB3 A:CYS225 4.6 0.5 1.0
H A:VAL226 4.7 0.7 1.0
CB A:ALA231 4.7 91.9 1.0
HB2 A:CYS227 4.8 0.4 1.0
HB2 A:CYS225 4.8 0.5 1.0
HB1 A:ALA231 4.9 0.3 1.0
HB3 A:CYS227 4.9 0.4 1.0
N A:CYS227 4.9 0.6 1.0
H A:CYS193 4.9 0.5 1.0
H A:GLY194 4.9 0.1 1.0
HG12 A:VAL188 4.9 84.5 1.0
HA A:ALA231 5.0 0.6 1.0
N A:CYS193 5.0 0.4 1.0
C A:CYS193 5.0 0.8 1.0

Zinc binding site 2 out of 2 in 4ow0

Go back to Zinc Binding Sites List in 4ow0
Zinc 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 Zinc with other atoms in the Zn 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:Zn901

b:0.9
occ:1.00
HG B:CYS227 2.0 0.9 1.0
SG B:CYS227 2.7 0.9 1.0
SG B:CYS193 2.8 0.9 1.0
SG B:CYS225 2.8 0.1 1.0
SG B:CYS190 2.9 0.6 1.0
HE2 B:HIS192 3.3 0.6 1.0
HD2 B:HIS192 3.3 0.2 1.0
HB2 B:CYS193 3.4 0.1 1.0
CB B:CYS193 3.7 0.9 1.0
NE2 B:HIS192 3.8 0.0 1.0
CD2 B:HIS192 3.8 0.3 1.0
H B:CYS193 4.1 0.5 1.0
H B:CYS227 4.2 0.5 1.0
CB B:CYS190 4.3 88.4 1.0
HB2 B:CYS190 4.4 0.1 1.0
HB3 B:CYS193 4.4 0.1 1.0
CB B:CYS227 4.4 0.2 1.0
HB2 B:ARG229 4.6 0.0 1.0
N B:CYS193 4.6 0.4 1.0
HB3 B:CYS227 4.6 0.0 1.0
HB3 B:CYS190 4.6 0.1 1.0
HB2 B:ALA231 4.7 88.5 1.0
CB B:CYS225 4.7 0.5 1.0
CA B:CYS193 4.8 0.6 1.0
H B:ARG229 4.9 0.9 1.0
HB3 B:CYS225 4.9 0.2 1.0
N B:CYS227 4.9 0.3 1.0
H B:VAL226 5.0 0.1 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 Oct 27 04:01:37 2024

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