Fluorine in PDB 7wyl: Structure of the EV71 3CPRO with 337 Inhibitor

The structure of Structure of the EV71 3CPRO with 337 Inhibitor, PDB code: 7wyl was solved by B.Qin, P.Hou, X.Gao, S.Cui, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.59 / 1.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.767, 70.497, 86.001, 90, 90, 90
R / Rfree (%)	22.1 / 24

The binding sites of Fluorine atom in the Structure of the EV71 3CPRO with 337 Inhibitor (pdb code 7wyl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of the EV71 3CPRO with 337 Inhibitor, PDB code: 7wyl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of the EV71 3CPRO with 337 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the EV71 3CPRO with 337 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:37.0 occ:1.00 F01 A:G7L201 0.0 37.0 1.0 C09 A:G7L201 1.3 33.2 1.0 F02 A:G7L201 2.2 37.7 1.0 F03 A:G7L201 2.3 30.9 1.0 C08 A:G7L201 2.3 22.1 1.0 HE1 A:MET109 2.9 27.0 1.0 N02 A:G7L201 3.1 20.1 1.0 HE2 A:MET109 3.2 27.0 1.0 C07 A:G7L201 3.4 14.8 1.0 HE3 A:MET112 3.4 26.6 1.0 CE A:MET109 3.5 22.5 1.0 O A:HOH453 3.6 44.4 1.0 H9 A:G7L201 3.6 17.8 1.0 O A:HOH400 3.8 31.4 1.0 HE1 A:MET112 4.1 26.6 1.0 CE A:MET112 4.2 22.1 1.0 HE3 A:MET109 4.2 27.0 1.0 C06 A:G7L201 4.2 13.8 1.0 SD A:MET109 4.6 18.1 1.0 S01 A:G7L201 4.6 20.5 1.0 HE2 A:MET112 4.8 26.6 1.0

Fluorine binding site 2 out of 3 in the Structure of the EV71 3CPRO with 337 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the EV71 3CPRO with 337 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:37.7 occ:1.00 F02 A:G7L201 0.0 37.7 1.0 C09 A:G7L201 1.4 33.2 1.0 O A:HOH453 1.9 44.4 1.0 F03 A:G7L201 2.2 30.9 1.0 F01 A:G7L201 2.2 37.0 1.0 C08 A:G7L201 2.4 22.1 1.0 H9 A:G7L201 2.7 17.8 1.0 C07 A:G7L201 2.8 14.8 1.0 N02 A:G7L201 3.6 20.1 1.0 HE3 A:MET112 3.7 26.6 1.0 HE1 A:MET112 4.0 26.6 1.0 CE A:MET112 4.2 22.1 1.0 S01 A:G7L201 4.5 20.5 1.0 SD A:MET112 4.5 18.9 1.0 C06 A:G7L201 4.6 13.8 1.0 HE1 A:MET109 4.7 27.0 1.0 HE2 A:MET109 4.8 27.0 1.0 HG22 A:VAL114 4.8 15.9 1.0

Fluorine binding site 3 out of 3 in the Structure of the EV71 3CPRO with 337 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the EV71 3CPRO with 337 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:30.9 occ:1.00 F03 A:G7L201 0.0 30.9 1.0 C09 A:G7L201 1.4 33.2 1.0 F02 A:G7L201 2.2 37.7 1.0 F01 A:G7L201 2.3 37.0 1.0 C08 A:G7L201 2.4 22.1 1.0 O A:HOH453 2.5 44.4 1.0 N02 A:G7L201 2.9 20.1 1.0 O A:HOH400 3.4 31.4 1.0 C07 A:G7L201 3.6 14.8 1.0 H9 A:G7L201 4.0 17.8 1.0 C06 A:G7L201 4.1 13.8 1.0 HE1 A:MET109 4.5 27.0 1.0 S01 A:G7L201 4.7 20.5 1.0

B.Qin, G.B.Craven, P.Hou, J.Chesti, X.Lu, E.S.Child, R.M.L.Morgan, W.Niu, L.Zhao, A.Armstrong, D.J.Mann, S.Cui. Acrylamide Fragment Inhibitors That Induce Unprecedented Conformational Distortions in Enterovirus 71 3C and Sars-Cov-2 Main Protease. Acta Pharm Sin B V. 12 3924 2022.
ISSN: ISSN 2211-3835
PubMed: 35702321
DOI: 10.1016/J.APSB.2022.06.002