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Fluorine in PDB 5srr: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z4158218973 - (S,S) Isomer

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z4158218973 - (S,S) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z4158218973 - (S,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 Z4158218973 - (S,S) Isomer, PDB code: 5srr 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) 36.09 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.829, 88.829, 39.502, 90, 90, 90
R / Rfree (%) 13.2 / 14.9

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 Z4158218973 - (S,S) Isomer (pdb code 5srr). 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 Z4158218973 - (S,S) Isomer, PDB code: 5srr:

Fluorine binding site 1 out of 1 in 5srr

Go back to Fluorine Binding Sites List in 5srr
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z4158218973 - (S,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 Z4158218973 - (S,S) Isomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:9.8
occ:0.60
 F14 A:RF0201 0.0 9.8 0.6
O A:HOH565 1.2 39.3 0.4
C11 A:RF0201 1.4 9.6 0.6
O A:HOH460 1.6 21.6 0.4
C10 A:RF0201 2.4 9.5 0.6
C12 A:RF0201 2.4 9.7 0.6
H101 A:RF0201 2.6 11.4 0.6
HB2 A:ALA52 2.6 10.7 0.4
H121 A:RF0201 2.6 11.6 0.6
HB2 A:ALA52 2.7 14.1 0.6
O A:HOH557 3.0 15.6 0.6
O A:HOH463 3.2 35.5 0.4
O A:HOH552 3.4 23.4 0.4
CB A:ALA52 3.5 11.7 0.6
HB1 A:ALA52 3.5 14.1 0.6
CB A:ALA52 3.5 8.9 0.4
C09 A:RF0201 3.6 9.5 0.6
C13 A:RF0201 3.6 9.5 0.6
O A:HOH544 3.7 25.0 0.4
O A:HOH535 3.7 33.2 0.6
HB1 A:ALA52 3.7 10.7 0.4
HB3 A:ALA52 3.9 14.1 0.6
HB3 A:ALA52 4.0 10.7 0.4
O A:HOH414 4.1 20.6 0.6
C08 A:RF0201 4.1 9.5 0.6
O A:GLY48 4.3 14.8 0.6
O A:GLY48 4.3 7.5 0.4
HA A:ALA52 4.5 9.1 0.4
H131 A:RF0201 4.5 11.4 0.6
CA A:ALA52 4.5 7.5 0.4
HA A:ALA52 4.5 13.4 0.6
CA A:ALA52 4.6 11.2 0.6
H A:ALA52 4.7 8.2 0.4
O A:HOH514 4.7 23.3 0.4
N15 A:RF0201 4.8 9.7 0.6
HA2 A:GLY48 4.8 18.9 0.6
H A:ALA52 4.9 13.8 0.6
N A:ALA52 4.9 6.8 0.4
C A:GLY48 4.9 14.9 0.6
HZ A:PHE156 4.9 20.8 0.6
O A:HOH540 5.0 26.2 0.6

Reference:

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.
Page generated: Thu Aug 1 14:52:55 2024

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