Atomistry » Fluorine » PDB 5soj-5srw » 5sr4
Atomistry »
  Fluorine »
    PDB 5soj-5srw »
      5sr4 »

Fluorine in PDB 5sr4: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers:
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 Z2479779298 - (R,S) and (S,R) Isomers, PDB code: 5sr4 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) 39.72 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.818, 88.818, 39.54, 90, 90, 90
R / Rfree (%) 14 / 15.6

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 Z2479779298 - (R,S) and (S,R) Isomers (pdb code 5sr4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers, PDB code: 5sr4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5sr4

Go back to Fluorine Binding Sites List in 5sr4
Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers


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 Z2479779298 - (R,S) and (S,R) Isomers within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:15.4
occ:0.07
 F15 A:QYO201 0.0 15.4 0.1
F15 A:QYU202 0.3 15.3 0.1
C12 A:QYU202 1.2 15.1 0.1
O A:HOH442 1.2 14.9 0.9
C12 A:QYO201 1.3 15.3 0.1
O A:HOH537 1.5 39.3 0.9
C13 A:QYU202 2.3 15.1 0.1
C11 A:QYU202 2.3 15.0 0.1
C13 A:QYO201 2.4 15.3 0.1
C11 A:QYO201 2.4 15.3 0.1
HB2 A:ALA52 2.5 14.8 1.0
H131 A:QYO201 2.5 18.4 0.1
H111 A:QYO201 2.5 18.4 0.1
H131 A:QYU202 2.6 18.1 0.1
H111 A:QYU202 2.6 18.0 0.1
O A:HOH538 3.3 59.1 1.0
CB A:ALA52 3.4 12.3 1.0
O A:HOH530 3.4 32.5 0.9
C14 A:QYU202 3.5 15.1 0.1
C10 A:QYU202 3.6 15.0 0.1
HB1 A:ALA52 3.6 14.8 1.0
C14 A:QYO201 3.6 15.3 0.1
C10 A:QYO201 3.6 15.4 0.1
HB3 A:ALA52 3.7 14.8 1.0
O A:GLY48 3.8 14.5 0.1
O A:GLY48 3.9 11.7 0.9
C09 A:QYU202 4.1 15.1 0.1
C09 A:QYO201 4.2 15.5 0.1
H141 A:QYU202 4.4 18.1 0.1
H A:ALA52 4.4 12.3 1.0
C A:GLY48 4.4 14.1 0.1
HA A:ALA52 4.4 12.8 1.0
HA2 A:GLY48 4.4 16.9 0.1
CA A:ALA52 4.4 10.7 1.0
H141 A:QYO201 4.5 18.4 0.1
HE2 A:PHE156 4.5 23.5 0.1
C A:GLY48 4.6 11.2 0.9
H A:GLY48 4.7 16.7 0.1
N A:ALA52 4.7 10.2 1.0
HA2 A:GLY48 4.8 14.8 0.9
CA A:GLY48 4.8 14.1 0.1
N16 A:QYU202 4.9 14.9 0.1
N16 A:QYO201 4.9 15.4 0.1
N A:GLY48 5.0 13.9 0.1

Fluorine binding site 2 out of 2 in 5sr4

Go back to Fluorine Binding Sites List in 5sr4
Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z2479779298 - (R,S) and (S,R) Isomers within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:15.3
occ:0.07
 F15 A:QYU202 0.0 15.3 0.1
F15 A:QYO201 0.3 15.4 0.1
C12 A:QYU202 0.9 15.1 0.1
C12 A:QYO201 1.0 15.3 0.1
O A:HOH442 1.1 14.9 0.9
O A:HOH537 1.7 39.3 0.9
C13 A:QYU202 2.0 15.1 0.1
C11 A:QYU202 2.0 15.0 0.1
C13 A:QYO201 2.1 15.3 0.1
C11 A:QYO201 2.1 15.3 0.1
H111 A:QYO201 2.4 18.4 0.1
H131 A:QYO201 2.4 18.4 0.1
H111 A:QYU202 2.4 18.0 0.1
H131 A:QYU202 2.4 18.1 0.1
HB2 A:ALA52 2.5 14.8 1.0
O A:HOH530 3.2 32.5 0.9
C14 A:QYU202 3.2 15.1 0.1
C10 A:QYU202 3.3 15.0 0.1
CB A:ALA52 3.3 12.3 1.0
C10 A:QYO201 3.4 15.4 0.1
C14 A:QYO201 3.4 15.3 0.1
HB1 A:ALA52 3.5 14.8 1.0
O A:HOH538 3.5 59.1 1.0
HB3 A:ALA52 3.6 14.8 1.0
O A:GLY48 3.7 14.5 0.1
O A:GLY48 3.8 11.7 0.9
C09 A:QYU202 3.8 15.1 0.1
C09 A:QYO201 3.9 15.5 0.1
H141 A:QYU202 4.1 18.1 0.1
H141 A:QYO201 4.2 18.4 0.1
C A:GLY48 4.3 14.1 0.1
HA2 A:GLY48 4.3 16.9 0.1
H A:ALA52 4.4 12.3 1.0
HE2 A:PHE156 4.4 23.5 0.1
CA A:ALA52 4.5 10.7 1.0
C A:GLY48 4.5 11.2 0.9
HA A:ALA52 4.5 12.8 1.0
N16 A:QYU202 4.6 14.9 0.1
N16 A:QYO201 4.6 15.4 0.1
HA2 A:GLY48 4.7 14.8 0.9
H A:GLY48 4.7 16.7 0.1
N A:ALA52 4.7 10.2 1.0
CA A:GLY48 4.7 14.1 0.1
HA A:VAL49 4.8 12.7 0.9
HA A:VAL49 4.8 15.6 0.1
CE2 A:PHE156 4.9 19.6 0.1
N A:GLY48 5.0 13.9 0.1
H161 A:QYO201 5.0 18.5 0.1

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 14:47:29 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy