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Bromine in PDB 5spy: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104:
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 REAL300019621104, PDB code: 5spy 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) 39.65 / 1.05
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.665, 88.665, 39.184, 90, 90, 90
R / Rfree (%) 15.2 / 16.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104 (pdb code 5spy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104, PDB code: 5spy:

Bromine binding site 1 out of 1 in 5spy

Go back to Bromine Binding Sites List in 5spy
Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with REAL300019621104 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br201

b:36.3
occ:0.54
 BR1 A:QJ0201 0.0 36.3 0.5
O A:HOH513 1.7 22.6 0.5
C02 A:QJ0201 1.9 34.8 0.5
O A:HOH491 2.3 29.9 0.5
O A:HOH411 2.4 18.9 0.5
O A:HOH451 2.7 33.5 0.5
C03 A:QJ0201 2.9 34.6 0.5
H031 A:QJ0201 2.9 41.5 0.5
C19 A:QJ0201 2.9 34.8 0.5
H191 A:QJ0201 3.0 41.8 0.5
HB2 A:ALA52 3.1 13.4 0.5
HB2 A:ALA52 3.1 22.2 0.5
HB1 A:ALA52 3.7 22.2 0.5
CB A:ALA52 3.8 11.1 0.5
CB A:ALA52 3.8 18.5 0.5
HB1 A:ALA52 3.8 13.4 0.5
HB3 A:ALA52 4.1 13.4 0.5
N04 A:QJ0201 4.1 33.7 0.5
HB3 A:ALA52 4.1 22.2 0.5
O A:HOH476 4.2 34.5 1.0
C18 A:QJ0201 4.2 33.9 0.5
CE1 A:PHE156 4.3 21.6 0.5
HE1 A:PHE156 4.3 25.9 0.5
CZ A:PHE156 4.3 21.5 0.5
HZ A:PHE156 4.4 25.8 0.5
C05 A:QJ0201 4.6 33.5 0.5
CE2 A:PHE156 4.7 26.7 0.5
CZ A:PHE156 4.7 26.6 0.5
O A:HOH510 4.7 35.8 0.5
O A:GLY48 4.7 18.4 0.5
OD2 A:ASP22 4.7 21.3 0.5
CD1 A:PHE156 4.8 20.7 0.5
O A:GLY48 4.8 10.2 0.5
HE2 A:PHE156 4.8 32.1 0.5
CE2 A:PHE156 4.8 20.9 0.5
HZ A:PHE156 4.9 31.9 0.5
HG23 A:VAL24 4.9 23.9 0.5
CD2 A:PHE156 4.9 26.4 0.5
OD1 A:ASP22 5.0 21.6 0.5
CE1 A:PHE156 5.0 26.4 0.5

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 Jul 11 00:57:17 2024

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