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Fluorine in PDB 5sq3: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5028367848 - (R) Isomer

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5028367848 - (R) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5028367848 - (R) 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 Z5028367848 - (R) Isomer, PDB code: 5sq3 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) 39.68 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.735, 88.735, 39.45, 90, 90, 90
R / Rfree (%) 13.5 / 15.2

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 Z5028367848 - (R) Isomer (pdb code 5sq3). 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 Z5028367848 - (R) Isomer, PDB code: 5sq3:

Fluorine binding site 1 out of 1 in 5sq3

Go back to Fluorine Binding Sites List in 5sq3
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5028367848 - (R) 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 Z5028367848 - (R) Isomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:11.8
occ:0.22
 F15 A:QK6201 0.0 11.8 0.2
O A:HOH552 1.3 36.3 0.8
C12 A:QK6201 1.4 11.8 0.2
O A:HOH437 1.4 14.5 0.8
C11 A:QK6201 2.4 12.0 0.2
C13 A:QK6201 2.4 11.4 0.2
H131 A:QK6201 2.6 13.8 0.2
H111 A:QK6201 2.6 14.4 0.2
HB2 A:ALA52 2.6 11.6 0.2
HB2 A:ALA52 2.7 15.1 0.8
O A:HOH549 3.2 46.4 1.0
CB A:ALA52 3.5 9.6 0.2
HB1 A:ALA52 3.6 11.6 0.2
O A:HOH542 3.6 30.0 0.8
CB A:ALA52 3.6 12.6 0.8
C10 A:QK6201 3.7 12.4 0.2
C14 A:QK6201 3.7 11.6 0.2
O A:HOH532 3.7 40.4 1.0
HB1 A:ALA52 3.8 15.1 0.8
HB3 A:ALA52 3.9 11.6 0.2
HB3 A:ALA52 4.0 15.1 0.8
O A:GLY48 4.1 11.2 0.8
C09 A:QK6201 4.2 12.4 0.2
O A:GLY48 4.2 16.6 0.2
H141 A:QK6201 4.5 14.0 0.2
HA A:ALA52 4.6 11.6 0.2
HA A:ALA52 4.6 12.8 0.8
CA A:ALA52 4.6 10.7 0.8
CA A:ALA52 4.6 9.7 0.2
H A:ALA52 4.6 11.5 0.8
HA2 A:GLY48 4.7 20.2 0.2
H A:ALA52 4.7 12.6 0.2
C A:GLY48 4.8 16.4 0.2
HZ A:PHE156 4.8 17.4 0.2
C A:GLY48 4.8 10.7 0.8
N16 A:QK6201 4.9 12.3 0.2
N A:ALA52 4.9 9.6 0.8
HA2 A:GLY48 4.9 14.1 0.8
CZ A:PHE156 5.0 14.5 0.2
N A:ALA52 5.0 10.5 0.2

Reference:

S.Gahbauer, G.J.Correy, M.Schuller, M.P.Ferla, Y.U.Doruk, M.Rachman, T.Wu, M.Diolaiti, S.Wang, R.J.Neitz, D.Fearon, D.Radchenko, Y.Moroz, J.J.Irwin, A.R.Renslo, J.C.Taylor, J.E.Gestwicki, F.Von Delft, A.Ashworth, I.Ahel, B.K.Shoichet, J.S.Fraser. Structure-Based Inhibitor Optimization For the NSP3 Macrodomain of Sars-Cov-2. Biorxiv 2022.
ISSN: ISSN 2692-8205
PubMed: 35794891
DOI: 10.1101/2022.06.27.497816
Page generated: Thu Aug 1 14:46:00 2024

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