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Fluorine in PDB 9bo0: Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61

Enzymatic activity of Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61

All present enzymatic activity of Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo0 was solved by C.Papini, 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) 56.76 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.76, 100.124, 103.908, 90, 90, 90
R / Rfree (%) 21.9 / 25.1

Other elements in 9bo0:

The structure of Crystal Structure of T21I 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 (pdb code 9bo0). 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61, PDB code: 9bo0:

Fluorine binding site 1 out of 1 in 9bo0

Go back to Fluorine Binding Sites List in 9bo0
Fluorine binding site 1 out of 1 in the Crystal Structure of T21I 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 T21I Sars-Cov-2 Main Protease in Complex with Compound MPRO61 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:51.2
occ:1.00
 F1 A:XEK401 0.0 51.2 1.0
C6 A:XEK401 1.4 57.0 1.0
C5 A:XEK401 2.4 52.5 1.0
C7 A:XEK401 2.4 59.5 1.0
O2 A:XEK401 2.8 67.5 1.0
CL1 A:XEK401 3.0 60.5 1.0
O A:ARG188 3.2 39.3 1.0
C A:ARG188 3.2 42.7 1.0
CE A:MET165 3.3 49.0 1.0
N A:GLN189 3.4 43.4 1.0
CA A:GLN189 3.5 51.1 1.0
CE A:MET49 3.5 52.7 1.0
C4 A:XEK401 3.6 47.3 1.0
C15 A:XEK401 3.7 51.2 1.0
C8 A:XEK401 3.7 68.7 1.0
N A:ARG188 3.9 32.3 1.0
CB A:GLN189 3.9 54.4 1.0
CA A:ARG188 4.0 43.2 1.0
C3 A:XEK401 4.1 46.6 1.0
CG A:GLN189 4.2 60.3 1.0
CL2 A:XEK401 4.3 69.9 1.0
C A:ASP187 4.4 36.4 1.0
C9 A:XEK401 4.5 69.5 1.0
NE2 A:GLN189 4.5 70.2 1.0
C14 A:XEK401 4.8 71.7 1.0
SD A:MET165 4.8 43.4 1.0
C A:GLN189 4.8 50.9 1.0
CD A:GLN189 4.8 73.2 1.0
CA A:ASP187 4.9 33.0 1.0
O A:ASP187 4.9 31.7 1.0
CB A:MET165 5.0 30.3 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: Wed Jul 16 10:36:44 2025

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