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Fluorine in PDB 5srw: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364914118 - (S) Isomer

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364914118 - (S) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364914118 - (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 Z2364914118 - (S) Isomer, PDB code: 5srw 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) 44.38 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.755, 88.755, 39.591, 90, 90, 90
R / Rfree (%) 13 / 14.6

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 Z2364914118 - (S) Isomer (pdb code 5srw). 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 Z2364914118 - (S) Isomer, PDB code: 5srw:

Fluorine binding site 1 out of 1 in 5srw

Go back to Fluorine Binding Sites List in 5srw
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2364914118 - (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 Z2364914118 - (S) Isomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:10.7
occ:0.16
 F16 A:RI7201 0.0 10.7 0.2
O A:HOH577 1.3 41.1 0.8
C13 A:RI7201 1.4 11.1 0.2
O A:HOH453 1.4 13.9 0.8
C12 A:RI7201 2.4 11.3 0.2
C14 A:RI7201 2.4 11.1 0.2
HB2 A:ALA52 2.5 13.3 0.8
HB2 A:ALA52 2.5 8.7 0.2
H141 A:RI7201 2.6 13.4 0.2
H121 A:RI7201 2.6 13.6 0.2
O A:HOH572 3.2 12.4 0.2
CB A:ALA52 3.4 7.3 0.2
O A:HOH475 3.4 48.2 0.8
HB1 A:ALA52 3.4 8.7 0.2
CB A:ALA52 3.4 11.0 0.8
O A:HOH558 3.4 34.8 0.8
O A:HOH565 3.5 38.7 0.8
HB1 A:ALA52 3.7 13.3 0.8
C15 A:RI7201 3.7 11.3 0.2
C11 A:RI7201 3.7 11.6 0.2
O A:HOH566 3.8 20.8 0.2
HB3 A:ALA52 3.8 8.7 0.2
HB3 A:ALA52 3.9 13.3 0.8
O A:GLY48 4.0 10.5 0.8
O A:HOH484 4.1 19.7 0.2
C10 A:RI7201 4.2 11.9 0.2
O A:GLY48 4.3 8.8 0.2
HA A:ALA52 4.3 11.3 0.8
HA A:ALA52 4.4 8.6 0.2
CA A:ALA52 4.4 9.4 0.8
H A:ALA52 4.5 10.6 0.8
CA A:ALA52 4.5 7.1 0.2
H151 A:RI7201 4.5 13.5 0.2
HZ A:PHE156 4.6 20.4 0.2
H A:ALA52 4.7 8.3 0.2
N A:ALA52 4.7 8.8 0.8
HA2 A:GLY48 4.8 11.0 0.2
C A:GLY48 4.8 10.1 0.8
C A:GLY48 4.9 8.9 0.2
O A:HOH518 4.9 37.0 1.0
N17 A:RI7201 4.9 11.5 0.2
N A:ALA52 4.9 6.9 0.2
CZ A:PHE156 4.9 17.0 0.2
HA2 A:GLY48 5.0 12.9 0.8
H A:GLY48 5.0 11.2 0.2

Reference:

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.
Page generated: Thu Aug 1 14:54:24 2024

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