Fluorine in PDB 8dig: Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors

Enzymatic activity of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors

All present enzymatic activity of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors:
3.4.22.69;

Protein crystallography data

The structure of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8dig was solved by I.Singh, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.62 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.779, 102.704, 102.704, 90, 90, 90
R / Rfree (%) 21.4 / 27.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors (pdb code 8dig). 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 Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8dig:

Fluorine binding site 1 out of 1 in 8dig

Go back to Fluorine Binding Sites List in 8dig
Fluorine binding site 1 out of 1 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:68.9
occ:1.00
 F01 A:U26401 0.0 68.9 1.0
C02 A:U26401 1.4 65.5 1.0
C03 A:U26401 2.4 67.2 1.0
C25 A:U26401 2.4 68.7 1.0
CA A:ASP187 2.9 37.7 1.0
C A:ASP187 3.0 47.5 1.0
N A:ARG188 3.2 46.5 1.0
CB A:ASP187 3.2 45.5 1.0
O A:ASP187 3.5 48.6 1.0
C04 A:U26401 3.6 67.4 1.0
C24 A:U26401 3.6 68.5 1.0
CE A:MET49 3.8 86.7 1.0
C05 A:U26401 4.1 67.1 1.0
SD A:MET165 4.2 65.1 1.0
CA A:ARG188 4.3 47.7 1.0
N A:ASP187 4.3 43.0 1.0
CG A:HIS41 4.3 48.3 1.0
ND1 A:HIS41 4.3 45.5 1.0
O A:VAL186 4.4 45.2 1.0
C A:ARG188 4.5 51.7 1.0
CB A:HIS41 4.5 44.8 1.0
CB A:MET165 4.6 47.9 1.0
CG A:ASP187 4.7 46.1 1.0
O A:ARG188 4.7 55.3 1.0
CD2 A:HIS41 4.7 46.7 1.0
CE1 A:HIS41 4.7 44.2 1.0
CG A:MET165 4.8 46.3 1.0
C A:VAL186 4.8 48.1 1.0
OH A:TYR54 4.8 48.2 1.0
O A:HIS164 4.8 41.9 1.0
NE2 A:HIS41 5.0 48.1 1.0

Reference:

E.A.Fink, C.Bardine, S.Gahbauer, I.Singh, K.White, S.Gu, X.Wan, B.Ary, I.Glenn, J.O'connell Iii, H.O.Donnell, P.Fajtova, J.Lyu, S.Vigneron, N.Young, C.Cohort, I.S.Kondratov, A.O.Donoghue, Y.Moroz, J.Taunton, A.Renslo, J.J.Irwin, A.G.Sastre, B.K.Shoichet, C.S.Craik. Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors To Be Published.
Page generated: Fri Aug 2 17:32:39 2024

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