Fluorine in PDB 5gsw: Crystal Structure of EV71 3C in Complex with N69S 1.8K

The structure of Crystal Structure of EV71 3C in Complex with N69S 1.8K, PDB code: 5gsw was solved by Y.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.62 / 3.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	94.501, 70.535, 94.923, 90.00, 118.23, 90.00
R / Rfree (%)	18.9 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of EV71 3C in Complex with N69S 1.8K (pdb code 5gsw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of EV71 3C in Complex with N69S 1.8K, PDB code: 5gsw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Crystal Structure of EV71 3C in Complex with N69S 1.8K


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 EV71 3C in Complex with N69S 1.8K within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:45.1 occ:1.00 F1 A:5GI201 0.0 45.1 1.0 C9 A:5GI201 1.3 44.6 1.0 C10 A:5GI201 2.3 44.9 1.0 C8 A:5GI201 2.3 44.0 1.0 OE1 A:GLU71 3.3 14.3 1.0 O A:LYS130 3.3 34.0 1.0 OG1 A:THR132 3.3 26.2 1.0 C7 A:5GI201 3.5 44.9 1.0 C6 A:5GI201 3.6 44.0 1.0 CB A:LYS130 3.6 30.6 1.0 C A:LYS130 3.9 35.2 1.0 C5 A:5GI201 4.0 45.7 1.0 O A:PRO131 4.1 45.9 1.0 CD A:LYS130 4.1 42.5 1.0 CD A:GLU71 4.3 15.1 1.0 CA A:LYS130 4.3 30.6 1.0 NH2 A:ARG39 4.4 19.3 1.0 CG A:LYS130 4.5 42.9 1.0 C A:PRO131 4.7 46.0 1.0 CB A:THR132 4.7 27.9 1.0 CB A:LEU127 4.8 21.4 1.0 N A:SER128 4.8 28.0 1.0 CB A:SER128 4.8 31.5 1.0 N A:LYS130 4.8 38.8 1.0 N A:PRO131 4.9 38.0 1.0 CB A:GLU71 4.9 15.1 1.0 OE2 A:GLU71 5.0 13.5 1.0

Fluorine binding site 2 out of 5 in the Crystal Structure of EV71 3C in Complex with N69S 1.8K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of EV71 3C in Complex with N69S 1.8K within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:53.5 occ:1.00 F1 B:5GI201 0.0 53.5 1.0 C9 B:5GI201 1.3 52.8 1.0 C10 B:5GI201 2.3 53.2 1.0 C8 B:5GI201 2.4 52.0 1.0 OE1 B:GLU71 3.1 46.8 1.0 O B:LYS130 3.4 64.7 1.0 OG1 B:THR132 3.5 47.2 1.0 C7 B:5GI201 3.6 52.8 1.0 C6 B:5GI201 3.6 51.7 1.0 CB B:LYS130 3.7 31.3 1.0 CD B:GLU71 4.0 31.4 1.0 NH2 B:ARG39 4.0 27.0 1.0 CD B:LYS130 4.1 31.7 1.0 C5 B:5GI201 4.1 52.5 1.0 CG B:LYS130 4.2 33.4 1.0 C B:LYS130 4.4 44.2 1.0 CB B:THR132 4.5 36.5 1.0 CG B:GLU71 4.7 18.7 1.0 OE2 B:GLU71 4.7 19.1 1.0 CA B:LYS130 4.7 35.4 1.0 O B:PRO131 4.8 43.8 1.0 NZ B:LYS130 5.0 37.6 1.0

Fluorine binding site 3 out of 5 in the Crystal Structure of EV71 3C in Complex with N69S 1.8K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of EV71 3C in Complex with N69S 1.8K within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:50.0 occ:1.00 F1 C:5GI201 0.0 50.0 1.0 C9 C:5GI201 1.3 49.5 1.0 C10 C:5GI201 2.3 49.8 1.0 C8 C:5GI201 2.4 49.1 1.0 NH2 C:ARG39 3.0 50.6 1.0 OE1 C:GLU71 3.2 25.9 1.0 C7 C:5GI201 3.6 49.7 1.0 C6 C:5GI201 3.6 49.0 1.0 OG1 C:THR132 3.7 37.2 1.0 O C:LYS130 3.8 29.6 1.0 CD C:GLU71 3.8 25.4 1.0 C5 C:5GI201 4.1 49.7 1.0 CZ C:ARG39 4.3 40.4 1.0 CB C:THR132 4.3 31.2 1.0 O C:PRO131 4.3 45.6 1.0 OE2 C:GLU71 4.3 14.3 1.0 CG C:GLU71 4.5 25.9 1.0 C C:LYS130 4.5 37.1 1.0 CB C:LYS130 4.6 45.3 1.0 OG C:SER128 4.7 46.2 1.0 CD C:LYS130 4.7 37.7 1.0 OG C:SER69 4.7 16.8 1.0 C C:PRO131 4.8 44.5 1.0 NE C:ARG39 4.9 37.2 1.0

Fluorine binding site 4 out of 5 in the Crystal Structure of EV71 3C in Complex with N69S 1.8K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of EV71 3C in Complex with N69S 1.8K within 5.0Å range: probe atom residue distance (Å) B Occ D:F201 b:53.7 occ:1.00 F1 D:5GI201 0.0 53.7 1.0 C9 D:5GI201 1.3 53.1 1.0 C10 D:5GI201 2.3 53.5 1.0 C8 D:5GI201 2.4 52.4 1.0 OG1 D:THR132 3.0 33.7 1.0 CD D:LYS130 3.1 52.9 1.0 OE1 D:GLU71 3.2 27.6 1.0 O D:LYS130 3.5 44.5 1.0 C7 D:5GI201 3.6 53.2 1.0 C6 D:5GI201 3.6 52.1 1.0 CE D:LYS130 3.7 55.0 1.0 CD D:GLU71 3.8 27.4 1.0 NH2 D:ARG39 3.9 30.9 1.0 CG D:LYS130 4.0 50.6 1.0 CB D:LYS130 4.1 46.5 1.0 C5 D:5GI201 4.1 52.9 1.0 OG D:SER128 4.1 42.1 1.0 O D:PRO131 4.1 65.0 1.0 CB D:THR132 4.3 35.0 1.0 CG D:GLU71 4.4 27.0 1.0 C D:LYS130 4.4 43.9 1.0 OE2 D:GLU71 4.6 26.6 1.0 OG D:SER69 4.7 33.4 1.0 C D:PRO131 4.8 53.0 1.0 CZ D:ARG39 4.9 40.1 1.0 NE D:ARG39 4.9 48.5 1.0 CB D:GLU71 4.9 28.0 1.0 CA D:LYS130 4.9 46.2 1.0

Fluorine binding site 5 out of 5 in the Crystal Structure of EV71 3C in Complex with N69S 1.8K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of EV71 3C in Complex with N69S 1.8K within 5.0Å range: probe atom residue distance (Å) B Occ E:F201 b:58.8 occ:1.00 F1 E:5GI201 0.0 58.8 1.0 C9 E:5GI201 1.3 58.1 1.0 C10 E:5GI201 2.4 58.6 1.0 C8 E:5GI201 2.4 57.2 1.0 OE1 E:GLU71 2.7 51.6 1.0 CD E:GLU71 3.4 56.0 1.0 O E:LYS130 3.6 41.2 1.0 C7 E:5GI201 3.6 58.2 1.0 C6 E:5GI201 3.6 56.8 1.0 OG1 E:THR132 3.8 33.9 1.0 NH2 E:ARG39 3.8 56.3 1.0 CB E:LYS130 4.0 42.3 1.0 OE2 E:GLU71 4.1 51.0 1.0 C5 E:5GI201 4.1 57.7 1.0 CG E:GLU71 4.1 56.0 1.0 C E:LYS130 4.2 41.4 1.0 CD E:LYS130 4.2 44.7 1.0 O E:PRO131 4.4 54.7 1.0 CG E:LYS130 4.7 43.9 1.0 NE E:ARG39 4.7 50.2 1.0 CA E:LYS130 4.7 42.3 1.0 CZ E:ARG39 4.7 53.6 1.0 C E:PRO131 4.9 51.2 1.0 N E:PRO131 4.9 45.8 1.0 CB E:GLU71 4.9 51.6 1.0

Y.Wang, L.Cao, Y.Zhai, Z.Yin, Y.Sun, L.Shang. Structure of the Enterovirus 71 3C Protease in Complex with Nk-1.8K and Indications For the Development of Antienterovirus Protease Inhibitor Antimicrob. Agents V. 61 2017CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 28461310
DOI: 10.1128/AAC.00298-17