Atomistry » Zinc » PDB 4ow0-4p6s » 4ow0
Atomistry »
  Zinc »
    PDB 4ow0-4p6s »
      4ow0 »

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: Wed Dec 16 05:39:43 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy