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Fluorine in PDB 5ss1: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCOU000000A2HM

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCOU000000A2HM

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCOU000000A2HM:
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 ZINCOU000000A2HM, PDB code: 5ss1 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) 39.63 / 1.15
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.626, 88.626, 39.021, 90, 90, 90
R / Rfree (%) 16.1 / 18.7

Other elements in 5ss1:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCOU000000A2HM 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 ZINCOU000000A2HM (pdb code 5ss1). 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 ZINCOU000000A2HM, PDB code: 5ss1:

Fluorine binding site 1 out of 1 in 5ss1

Go back to Fluorine Binding Sites List in 5ss1
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCOU000000A2HM


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 ZINCOU000000A2HM within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:59.9
occ:0.76
 F01 A:RJS201 0.0 59.9 0.8
C02 A:RJS201 1.4 60.3 0.8
O A:HOH480 1.6 37.3 0.2
O A:HOH478 1.9 26.7 0.2
O A:HOH483 2.2 20.2 0.2
C23 A:RJS201 2.4 63.9 0.8
C03 A:RJS201 2.4 57.1 0.8
H031 A:RJS201 2.6 68.5 0.8
O A:HOH474 2.8 29.2 0.8
O A:HOH420 2.8 30.1 0.2
O A:HOH461 3.0 32.2 0.2
BR24 A:RJS201 3.1 70.2 0.8
HD22 A:LEU160 3.2 30.0 0.2
HD22 A:LEU160 3.3 24.7 0.8
HA2 A:GLY130 3.3 25.2 0.8
C04 A:RJS201 3.6 53.9 0.8
C22 A:RJS201 3.6 60.7 0.8
O A:HOH332 3.7 30.7 0.8
HA2 A:GLY130 3.9 14.5 0.2
HB2 A:ASP157 4.0 29.1 0.8
CD2 A:LEU160 4.1 20.6 0.8
CD2 A:LEU160 4.1 25.0 0.2
C21 A:RJS201 4.1 57.1 0.8
HD23 A:LEU160 4.1 24.7 0.8
H A:GLY130 4.2 24.6 0.8
CA A:GLY130 4.3 21.0 0.8
HB2 A:LEU160 4.3 24.7 0.8
HB3 A:ASP157 4.3 29.1 0.8
HB2 A:LEU160 4.3 29.9 0.2
HD23 A:LEU160 4.3 30.0 0.2
HA3 A:GLY130 4.4 25.2 0.8
H A:GLY130 4.4 14.3 0.2
O A:HOH457 4.5 37.8 0.2
H221 A:RJS201 4.5 72.8 0.8
CB A:ASP157 4.5 24.2 0.8
HG3 A:PRO136 4.6 18.6 0.2
HD21 A:LEU160 4.6 30.0 0.2
HD21 A:LEU160 4.6 24.7 0.8
HB2 A:ASP157 4.6 29.4 0.2
N A:GLY130 4.7 20.5 0.8
O A:HOH427 4.8 26.2 0.2
HB3 A:ASP157 4.8 29.4 0.2
CG A:ASP157 4.8 26.5 0.8
CA A:GLY130 4.8 12.1 0.2
H052 A:RJS201 4.8 57.4 0.8
HD13 A:LEU160 4.8 30.1 0.2
C05 A:RJS201 4.9 47.9 0.8
CB A:LEU160 5.0 20.6 0.8
N A:GLY130 5.0 11.9 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 14:55:49 2024

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