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Fluorine in PDB 5ss5: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPE000000MAWK - (S) Isomer

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPE000000MAWK - (S) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPE000000MAWK - (S) Isomer:
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 ZINCPE000000MAWK - (S) Isomer, PDB code: 5ss5 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) 39.64 / 1.15
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.641, 88.641, 39.082, 90, 90, 90
R / Rfree (%) 14 / 16.1

Other elements in 5ss5:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPE000000MAWK - (S) Isomer also contains other interesting chemical elements:

Bromine (Br) 1 atom

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 ZINCPE000000MAWK - (S) Isomer (pdb code 5ss5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPE000000MAWK - (S) Isomer, PDB code: 5ss5:

Fluorine binding site 1 out of 1 in 5ss5

Go back to Fluorine Binding Sites List in 5ss5
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPE000000MAWK - (S) Isomer


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 ZINCPE000000MAWK - (S) Isomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:21.8
occ:0.40
 F22 A:RKU201 0.0 21.8 0.4
C21 A:RKU201 1.4 20.6 0.4
O A:HOH412 1.5 19.3 0.6
HA2 A:GLY48 2.1 19.8 0.6
HA2 A:GLY48 2.3 24.8 0.4
C20 A:RKU201 2.4 20.0 0.4
C23 A:RKU201 2.4 20.4 0.4
H201 A:RKU201 2.6 24.0 0.4
H231 A:RKU201 2.6 24.5 0.4
CA A:GLY48 2.8 16.5 0.6
H A:GLY48 2.8 19.1 0.6
H A:GLY48 2.9 25.1 0.4
CA A:GLY48 3.0 20.6 0.4
C A:GLY48 3.1 15.5 0.6
O A:GLY48 3.1 16.0 0.6
N A:GLY48 3.1 15.9 0.6
C A:GLY48 3.2 20.1 0.4
N A:GLY48 3.3 21.0 0.4
O A:GLY48 3.3 20.4 0.4
C19 A:RKU201 3.6 20.5 0.4
C14 A:RKU201 3.6 19.5 0.4
HA3 A:GLY48 3.6 19.8 0.6
HA3 A:GLY48 3.8 24.8 0.4
O A:HOH497 3.9 34.7 0.6
N A:VAL49 4.0 14.1 0.6
HB2 A:ALA52 4.1 19.5 1.0
N A:VAL49 4.1 19.6 0.4
C15 A:RKU201 4.1 20.4 0.4
O A:HOH496 4.1 25.5 0.4
O A:HOH510 4.3 30.5 0.6
C A:GLY47 4.3 15.6 0.6
H A:VAL49 4.4 16.9 0.6
H A:VAL49 4.4 23.5 0.4
C A:GLY47 4.6 21.0 0.4
HA A:VAL49 4.7 16.3 0.6
O A:HOH501 4.8 42.1 0.6
HA2 A:GLY47 4.8 19.6 0.6
O A:HOH348 4.8 21.5 0.6
H A:ALA52 4.8 16.7 0.4
HA A:VAL49 4.8 22.7 0.4
H A:ALA52 4.8 16.7 0.6
N18 A:RKU201 4.8 21.5 0.4
C13 A:RKU201 4.9 18.4 0.4
CB A:ALA52 4.9 16.2 1.0
CA A:VAL49 5.0 13.6 0.6
HB3 A:ALA52 5.0 19.5 1.0

Reference:

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.
Page generated: Thu Aug 1 14:55:49 2024

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