Atomistry » Fluorine » PDB 8zyo-9c9m » 9bo3
Atomistry »
  Fluorine »
    PDB 8zyo-9c9m »
      9bo3 »

Fluorine in PDB 9bo3: Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61

Enzymatic activity of Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61

All present enzymatic activity of Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo3 was solved by C.Papini, J.Kenneson, C.H.Zhang, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.03 / 2.78
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.044, 53.668, 44.9, 90, 101.28, 90
R / Rfree (%) 23.8 / 28.7

Other elements in 9bo3:

The structure of Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61 (pdb code 9bo3). 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 Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo3:

Fluorine binding site 1 out of 1 in 9bo3

Go back to Fluorine Binding Sites List in 9bo3
Fluorine binding site 1 out of 1 in the Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of E166V Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.8
occ:1.00
 F1 A:XEK401 0.0 53.8 1.0
C6 A:XEK401 1.4 54.5 1.0
C5 A:XEK401 2.4 52.9 1.0
C7 A:XEK401 2.4 56.9 1.0
O2 A:XEK401 2.8 60.2 1.0
CL1 A:XEK401 2.9 51.4 1.0
H2 A:XEK401 3.1 71.2 1.0
C A:ARG188 3.1 56.6 1.0
N A:GLN189 3.2 57.9 1.0
HA A:ARG188 3.3 66.5 1.0
HA A:GLN189 3.3 71.7 1.0
O A:ARG188 3.4 53.8 1.0
HB2 A:GLN189 3.5 75.9 1.0
C8 A:XEK401 3.5 59.4 1.0
H A:GLN189 3.5 69.4 1.0
CA A:ARG188 3.5 55.5 1.0
N A:ARG188 3.5 51.8 1.0
C4 A:XEK401 3.6 51.2 1.0
C15 A:XEK401 3.7 53.2 1.0
CA A:GLN189 3.7 59.9 1.0
C A:ASP187 3.7 48.0 1.0
HA A:ASP187 3.8 56.5 1.0
H A:ARG188 3.8 62.0 1.0
HE2 A:MET165 3.9 63.7 1.0
H4 A:XEK401 4.0 72.6 1.0
O A:ASP187 4.0 47.1 1.0
CB A:GLN189 4.1 63.4 1.0
C3 A:XEK401 4.1 51.0 1.0
H3 A:XEK401 4.2 71.2 1.0
SD A:MET165 4.3 55.1 1.0
HB3 A:MET165 4.3 58.8 1.0
CA A:ASP187 4.3 47.2 1.0
HE22 A:GLN192 4.5 64.5 1.0
H1 A:XEK401 4.5 61.4 1.0
CE A:MET165 4.5 53.2 1.0
C9 A:XEK401 4.5 61.6 1.0
H8 A:XEK401 4.5 63.7 1.0
C10 A:XEK401 4.6 60.6 1.0
HE1 A:MET165 4.7 63.7 1.0
HB2 A:MET165 4.7 58.8 1.0
HE21 A:GLN192 4.7 64.5 1.0
HB3 A:GLN189 4.7 75.9 1.0
O A:MET49 4.8 60.6 1.0
O A:VAL186 4.8 47.8 1.0
HB2 A:ASP187 4.8 53.3 1.0
HB3 A:MET49 4.8 78.3 1.0
HG3 A:GLN189 4.9 74.9 1.0
CB A:MET165 4.9 49.1 1.0
NE2 A:GLN192 4.9 53.9 1.0

Reference:

J.R.Kenneson, C.Papini, S.Tang, K.Huynh, C.H.Zhang, W.L.Jorgensen, K.S.Anderson. Exploring Possible Drug-Resistant Variants of Sars-Cov-2 Main Protease (Mpro) with Noncovalent Preclinical Candidate, MPRO61 Acs Bio Med Chem Au 2025.
ISSN: ESSN 2694-2437
DOI: 10.1021/ACSBIOMEDCHEMAU.4C00109
Page generated: Tue Feb 25 09:29:41 2025

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy