Fluorine in PDB 8gia: Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr

Enzymatic activity of Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr

All present enzymatic activity of Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr:
3.4.19.121;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr, PDB code: 8gia was solved by S.D.Wallace, S.R.Bagde, J.C.Fromme, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.92 / 1.86
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 140.517, 36.668, 65.056, 90, 101.21, 90
R / Rfree (%) 20.8 / 25.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr (pdb code 8gia). 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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr, PDB code: 8gia:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8gia

Go back to Fluorine Binding Sites List in 8gia
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr


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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:45.1
occ:1.00
 F29 C:ZJ3201 0.0 45.1 1.0
C28 C:ZJ3201 1.3 42.2 1.0
F31 C:ZJ3201 2.2 49.6 1.0
F30 C:ZJ3201 2.2 52.7 1.0
C27 C:ZJ3201 2.4 37.3 1.0
H251 C:ZJ3201 2.4 36.2 1.0
C26 C:ZJ3201 3.0 35.0 1.0
C25 C:ZJ3201 3.0 30.1 1.0
C32 C:ZJ3201 3.4 43.9 1.0
H321 C:ZJ3201 3.7 52.7 1.0
C36 C:ZJ3201 4.3 32.2 1.0
C24 C:ZJ3201 4.3 31.5 1.0
C33 C:ZJ3201 4.6 42.6 1.0
CD1 C:ILE131 4.7 47.8 1.0
H241 C:ZJ3201 4.8 37.9 1.0
O34 C:ZJ3201 4.9 36.2 1.0

Fluorine binding site 2 out of 6 in 8gia

Go back to Fluorine Binding Sites List in 8gia
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr


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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:52.7
occ:1.00
 F30 C:ZJ3201 0.0 52.7 1.0
C28 C:ZJ3201 1.3 42.2 1.0
F29 C:ZJ3201 2.2 45.1 1.0
F31 C:ZJ3201 2.2 49.6 1.0
H251 C:ZJ3201 2.4 36.2 1.0
C27 C:ZJ3201 2.4 37.3 1.0
C25 C:ZJ3201 3.0 30.1 1.0
C26 C:ZJ3201 3.0 35.0 1.0
C32 C:ZJ3201 3.5 43.9 1.0
H321 C:ZJ3201 3.8 52.7 1.0
C24 C:ZJ3201 4.3 31.5 1.0
O C:GLY46 4.3 28.4 1.0
C36 C:ZJ3201 4.3 32.2 1.0
C33 C:ZJ3201 4.7 42.6 1.0
H241 C:ZJ3201 4.7 37.9 1.0
O34 C:ZJ3201 4.9 36.2 1.0

Fluorine binding site 3 out of 6 in 8gia

Go back to Fluorine Binding Sites List in 8gia
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr


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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:49.6
occ:1.00
 F31 C:ZJ3201 0.0 49.6 1.0
C28 C:ZJ3201 1.3 42.2 1.0
F29 C:ZJ3201 2.2 45.1 1.0
F30 C:ZJ3201 2.2 52.7 1.0
C27 C:ZJ3201 2.4 37.3 1.0
H321 C:ZJ3201 2.4 52.7 1.0
C32 C:ZJ3201 2.7 43.9 1.0
C26 C:ZJ3201 3.7 35.0 1.0
H251 C:ZJ3201 3.9 36.2 1.0
C33 C:ZJ3201 4.1 42.6 1.0
C25 C:ZJ3201 4.3 30.1 1.0
C36 C:ZJ3201 4.8 32.2 1.0
O35 C:ZJ3201 4.8 52.6 1.0
O34 C:ZJ3201 4.9 36.2 1.0

Fluorine binding site 4 out of 6 in 8gia

Go back to Fluorine Binding Sites List in 8gia
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr


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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:43.7
occ:1.00
 F29 A:ZJ3201 0.0 43.7 1.0
C28 A:ZJ3201 1.3 40.0 1.0
F31 A:ZJ3201 2.2 46.3 1.0
F30 A:ZJ3201 2.2 51.0 1.0
C27 A:ZJ3201 2.3 44.5 1.0
H251 A:ZJ3201 2.4 42.3 1.0
C25 A:ZJ3201 3.0 35.3 1.0
C26 A:ZJ3201 3.0 38.5 1.0
C32 A:ZJ3201 3.4 45.5 1.0
H321 A:ZJ3201 3.7 54.6 1.0
C24 A:ZJ3201 4.3 30.3 1.0
CD1 A:ILE131 4.3 43.5 1.0
C36 A:ZJ3201 4.3 31.7 1.0
C33 A:ZJ3201 4.6 43.9 1.0
CG1 A:ILE131 4.7 36.0 1.0
H241 A:ZJ3201 4.7 36.3 1.0
O34 A:ZJ3201 4.9 41.2 1.0
O A:HOH323 4.9 35.6 1.0

Fluorine binding site 5 out of 6 in 8gia

Go back to Fluorine Binding Sites List in 8gia
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr


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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:51.0
occ:1.00
 F30 A:ZJ3201 0.0 51.0 1.0
C28 A:ZJ3201 1.3 40.0 1.0
F29 A:ZJ3201 2.2 43.7 1.0
F31 A:ZJ3201 2.2 46.3 1.0
C27 A:ZJ3201 2.4 44.5 1.0
H251 A:ZJ3201 2.4 42.3 1.0
O A:HOH323 2.9 35.6 1.0
C25 A:ZJ3201 3.0 35.3 1.0
C26 A:ZJ3201 3.0 38.5 1.0
C32 A:ZJ3201 3.5 45.5 1.0
H321 A:ZJ3201 3.7 54.6 1.0
C24 A:ZJ3201 4.3 30.3 1.0
C36 A:ZJ3201 4.3 31.7 1.0
O A:GLY46 4.6 28.2 1.0
C33 A:ZJ3201 4.6 43.9 1.0
H241 A:ZJ3201 4.8 36.3 1.0
O34 A:ZJ3201 4.9 41.2 1.0

Fluorine binding site 6 out of 6 in 8gia

Go back to Fluorine Binding Sites List in 8gia
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr


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 (Covid-19) NSP3 Macrodomain in Complex with Tfmu-Adpr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:46.3
occ:1.00
 F31 A:ZJ3201 0.0 46.3 1.0
C28 A:ZJ3201 1.3 40.0 1.0
F29 A:ZJ3201 2.2 43.7 1.0
F30 A:ZJ3201 2.2 51.0 1.0
C27 A:ZJ3201 2.4 44.5 1.0
H321 A:ZJ3201 2.4 54.6 1.0
C32 A:ZJ3201 2.7 45.5 1.0
C26 A:ZJ3201 3.7 38.5 1.0
H251 A:ZJ3201 3.9 42.3 1.0
C33 A:ZJ3201 4.1 43.9 1.0
C25 A:ZJ3201 4.3 35.3 1.0
O A:HOH323 4.5 35.6 1.0
C36 A:ZJ3201 4.8 31.7 1.0
O35 A:ZJ3201 4.9 56.9 1.0
O34 A:ZJ3201 4.9 41.2 1.0

Reference:

A.Anmangandla, S.Jana, K.Peng, S.D.Wallace, S.R.Bagde, B.S.Drown, J.Xu, P.J.Hergenrother, J.C.Fromme, H.Lin. A Fluorescence Polarization Assay For Macrodomains Facilitates the Identification of Potent Inhibitors of the Sars-Cov-2 Macrodomain. Acs Chem.Biol. 2023.
ISSN: ESSN 1554-8937
PubMed: 37126856
DOI: 10.1021/ACSCHEMBIO.3C00092
Page generated: Thu Jul 27 14:27:42 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy