Fluorine in PDB 6vh1: 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H

The structure of 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H, PDB code: 6vh1 was solved by S.Lovell, K.P.Battaile, M.M.Kashipathy, A.D.Rathnayake, J.Zheng, Y.Kim, H.N.Nguyen, K.O.Chang, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.12 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.063, 91.241, 100.352, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 25.3

The binding sites of Fluorine atom in the 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H (pdb code 6vh1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H, PDB code: 6vh1:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:90.3 occ:1.00 F01 A:QZ7401 0.0 90.3 1.0 C02 A:QZ7401 1.4 92.3 1.0 F03 A:QZ7401 2.1 90.6 1.0 C30 A:QZ7401 2.4 92.2 1.0 C04 A:QZ7401 2.4 76.4 1.0 C05 A:QZ7401 3.7 70.0 1.0 C29 A:QZ7401 3.8 74.3 1.0 O A:LEU170 3.9 52.1 1.0 CA A:ALA171 4.0 67.9 1.0 C06 A:QZ7401 4.2 71.1 1.0 C A:LEU170 4.3 56.7 1.0 N A:ALA171 4.4 63.9 1.0 O A:GLU169 4.4 56.6 1.0 OE2 A:GLU169 4.6 55.0 1.0 O A:ALA171 4.7 58.5 1.0 C A:ALA171 4.8 69.3 1.0 CB A:ALA171 4.9 77.8 1.0

Fluorine binding site 2 out of 4 in the 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:90.6 occ:1.00 F03 A:QZ7401 0.0 90.6 1.0 C02 A:QZ7401 1.4 92.3 1.0 F01 A:QZ7401 2.1 90.3 1.0 C04 A:QZ7401 2.4 76.4 1.0 C30 A:QZ7401 2.5 92.2 1.0 C05 A:QZ7401 3.2 70.0 1.0 C29 A:QZ7401 3.3 74.3 1.0 C06 A:QZ7401 3.9 71.1 1.0 O07 A:QZ7401 4.9 75.7 1.0

Fluorine binding site 3 out of 4 in the 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:90.5 occ:1.00 F01 B:QZ7401 0.0 90.5 1.0 C02 B:QZ7401 1.4 91.5 1.0 F03 B:QZ7401 2.1 1.0 1.0 C04 B:QZ7401 2.3 88.5 1.0 C30 B:QZ7401 2.4 80.6 1.0 C05 B:QZ7401 3.6 77.6 1.0 C29 B:QZ7401 3.8 77.9 1.0 O B:LEU170 4.0 51.9 1.0 OE2 B:GLU169 4.2 62.8 1.0 C06 B:QZ7401 4.2 77.6 1.0 CA B:ALA171 4.4 60.7 1.0 C B:LEU170 4.6 54.8 1.0 N B:ALA171 4.8 66.4 1.0 CG B:GLU169 4.9 55.4 1.0 CD B:GLU169 5.0 55.5 1.0

Fluorine binding site 4 out of 4 in the 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 2.30 A Resolution Structure of Mers 3CL Protease in Complex with Inhibitor 6H within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:1.0 occ:1.00 F03 B:QZ7401 0.0 1.0 1.0 C02 B:QZ7401 1.4 91.5 1.0 F01 B:QZ7401 2.1 90.5 1.0 C04 B:QZ7401 2.4 88.5 1.0 C30 B:QZ7401 2.5 80.6 1.0 C05 B:QZ7401 3.0 77.6 1.0 C29 B:QZ7401 3.4 77.9 1.0 C06 B:QZ7401 3.8 77.6 1.0 O07 B:QZ7401 4.8 57.8 1.0

A.D.Rathnayake, J.Zheng, Y.Kim, K.D.Perera, S.Mackin, D.K.Meyerholz, M.M.Kashipathy, K.P.Battaile, S.Lovell, S.Perlman, W.C.Groutas, K.O.Chang. 3C-Like Protease Inhibitors Block Coronavirus Replication in Vitro and Improve Survival in Mers-Cov-Infected Mice. Sci Transl Med V. 12 2020.
ISSN: ESSN 1946-6242
PubMed: 32747425
DOI: 10.1126/SCITRANSLMED.ABC5332