Atomistry » Fluorine » PDB 5soj-5srw » 5src
Atomistry »
  Fluorine »
    PDB 5soj-5srw »
      5src »

Fluorine in PDB 5src: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers:
3.4.19.121;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers, PDB code: 5src was solved by G.J.Correy, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.66 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.677, 88.677, 39.227, 90, 90, 90
R / Rfree (%) 15.6 / 17.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers (pdb code 5src). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers, PDB code: 5src:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5src

Go back to Fluorine Binding Sites List in 5src
Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:16.5
occ:0.24
 F19 A:QIO201 0.0 16.5 0.2
F19 A:QIR202 0.0 16.9 0.2
C16 A:QIO201 1.4 15.8 0.2
C16 A:QIR202 1.4 16.3 0.2
O A:HOH495 1.4 32.3 0.5
O A:HOH429 1.4 14.5 0.5
C15 A:QIO201 2.4 15.8 0.2
C15 A:QIR202 2.4 16.3 0.2
C17 A:QIO201 2.4 15.5 0.2
C17 A:QIR202 2.4 16.0 0.2
H151 A:QIO201 2.6 18.9 0.2
HB2 A:ALA52 2.6 17.9 0.5
H171 A:QIO201 2.6 18.5 0.2
H151 A:QIR202 2.6 19.5 0.2
H171 A:QIR202 2.6 19.1 0.2
HB2 A:ALA52 2.7 15.1 0.5
CB A:ALA52 3.4 15.0 0.5
HB1 A:ALA52 3.6 17.9 0.5
CB A:ALA52 3.6 12.7 0.5
O A:HOH491 3.6 26.7 0.5
C14 A:QIO201 3.6 15.5 0.2
C14 A:QIR202 3.6 16.1 0.2
C18 A:QIO201 3.7 15.9 0.2
C18 A:QIR202 3.7 16.5 0.2
HB3 A:ALA52 3.7 17.9 0.5
HB1 A:ALA52 3.8 15.1 0.5
O A:HOH456 3.9 36.5 1.0
HB3 A:ALA52 4.0 15.1 0.5
O A:GLY48 4.1 13.0 0.5
C13 A:QIO201 4.1 16.0 0.2
C13 A:QIR202 4.1 16.7 0.2
O A:GLY48 4.2 22.2 0.5
H181 A:QIO201 4.5 19.1 0.2
H181 A:QIR202 4.5 19.8 0.2
CA A:ALA52 4.6 10.6 0.5
CA A:ALA52 4.6 14.9 0.5
HA A:ALA52 4.6 12.7 0.5
HA A:ALA52 4.7 17.8 0.5
C A:GLY48 4.7 21.7 0.5
HA2 A:GLY48 4.7 26.1 0.5
H A:ALA52 4.7 10.8 0.5
HE2 A:PHE156 4.7 25.9 0.5
H A:ALA52 4.7 20.1 0.5
HZ A:PHE156 4.7 26.0 0.5
C A:GLY48 4.8 12.4 0.5
N20 A:QIO201 4.8 15.1 0.2
N20 A:QIR202 4.8 15.8 0.2
HA A:VAL49 4.9 26.2 0.5
CZ A:PHE156 4.9 21.7 0.5
CE2 A:PHE156 4.9 21.6 0.5
N A:ALA52 4.9 9.1 0.5
HA2 A:GLY48 4.9 16.0 0.5
N A:ALA52 5.0 16.8 0.5

Fluorine binding site 2 out of 2 in 5src

Go back to Fluorine Binding Sites List in 5src
Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562500 - (R,R) and (R,S) Isomers within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:16.9
occ:0.24
 F19 A:QIR202 0.0 16.9 0.2
F19 A:QIO201 0.0 16.5 0.2
C16 A:QIO201 1.4 15.8 0.2
C16 A:QIR202 1.4 16.3 0.2
O A:HOH495 1.4 32.3 0.5
O A:HOH429 1.4 14.5 0.5
C15 A:QIO201 2.4 15.8 0.2
C15 A:QIR202 2.4 16.3 0.2
C17 A:QIO201 2.4 15.5 0.2
C17 A:QIR202 2.4 16.0 0.2
H151 A:QIO201 2.6 18.9 0.2
HB2 A:ALA52 2.6 17.9 0.5
H151 A:QIR202 2.6 19.5 0.2
H171 A:QIO201 2.6 18.5 0.2
H171 A:QIR202 2.6 19.1 0.2
HB2 A:ALA52 2.7 15.1 0.5
CB A:ALA52 3.4 15.0 0.5
HB1 A:ALA52 3.6 17.9 0.5
CB A:ALA52 3.6 12.7 0.5
O A:HOH491 3.6 26.7 0.5
C14 A:QIO201 3.6 15.5 0.2
C14 A:QIR202 3.6 16.1 0.2
C18 A:QIO201 3.6 15.9 0.2
C18 A:QIR202 3.6 16.5 0.2
HB3 A:ALA52 3.7 17.9 0.5
HB1 A:ALA52 3.8 15.1 0.5
O A:HOH456 3.9 36.5 1.0
HB3 A:ALA52 4.0 15.1 0.5
O A:GLY48 4.1 13.0 0.5
C13 A:QIO201 4.1 16.0 0.2
C13 A:QIR202 4.1 16.7 0.2
O A:GLY48 4.2 22.2 0.5
H181 A:QIO201 4.5 19.1 0.2
H181 A:QIR202 4.5 19.8 0.2
CA A:ALA52 4.6 10.6 0.5
CA A:ALA52 4.6 14.9 0.5
HA A:ALA52 4.6 12.7 0.5
HA A:ALA52 4.7 17.8 0.5
C A:GLY48 4.7 21.7 0.5
HE2 A:PHE156 4.7 25.9 0.5
HA2 A:GLY48 4.7 26.1 0.5
H A:ALA52 4.7 10.8 0.5
HZ A:PHE156 4.7 26.0 0.5
H A:ALA52 4.7 20.1 0.5
C A:GLY48 4.8 12.4 0.5
N20 A:QIO201 4.8 15.1 0.2
N20 A:QIR202 4.8 15.8 0.2
HA A:VAL49 4.9 26.2 0.5
CZ A:PHE156 4.9 21.7 0.5
CE2 A:PHE156 4.9 21.6 0.5
N A:ALA52 4.9 9.1 0.5
HA2 A:GLY48 4.9 16.0 0.5
N A:ALA52 5.0 16.8 0.5

Reference:

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.
Page generated: Thu Aug 1 14:49:46 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy