Fluorine in PDB 4ght: Crystal Structure of EV71 3C Proteinase in Complex with AG7088

All present enzymatic activity of Crystal Structure of EV71 3C Proteinase in Complex with AG7088:
3.4.22.28;

The structure of Crystal Structure of EV71 3C Proteinase in Complex with AG7088, PDB code: 4ght was solved by C.Chen, C.Wu, Q.Cai, N.Li, X.Peng, Y.Cai, K.Yin, X.Chen, X.Wang, R.Zhang, L.Liu, S.Chen, J.Li, T.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.85 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.885, 64.254, 75.811, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 27.9

The binding sites of Fluorine atom in the Crystal Structure of EV71 3C Proteinase in Complex with AG7088 (pdb code 4ght). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of EV71 3C Proteinase in Complex with AG7088, PDB code: 4ght:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of EV71 3C Proteinase in Complex with AG7088


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 Proteinase in Complex with AG7088 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:33.5 occ:1.00 F1 A:AG7201 0.0 33.5 1.0 C09 A:AG7201 1.4 32.8 1.0 C10 A:AG7201 2.4 30.9 1.0 C08 A:AG7201 2.4 27.9 1.0 NH2 A:ARG39 3.0 29.4 1.0 CB A:LYS130 3.4 39.2 1.0 CD A:LYS130 3.5 41.8 1.0 O A:LEU127 3.6 29.9 1.0 C11 A:AG7201 3.7 30.9 1.0 C07 A:AG7201 3.7 30.7 1.0 CG A:LYS130 4.0 39.7 1.0 C06 A:AG7201 4.2 27.0 1.0 CZ A:ARG39 4.3 28.1 1.0 OE1 A:GLU71 4.5 22.9 1.0 O A:HOH389 4.5 39.8 1.0 C A:LEU127 4.7 34.9 1.0 CA A:LYS130 4.7 36.8 1.0 CB A:LEU127 4.8 41.1 1.0 CE A:LYS130 4.8 45.8 1.0 N A:LYS130 4.8 36.5 1.0 CB A:HIS40 4.9 27.1 1.0 O A:SER128 4.9 37.0 1.0 NH1 A:ARG39 4.9 28.0 1.0 OE2 A:GLU71 4.9 21.6 1.0 CB A:SER128 5.0 31.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of EV71 3C Proteinase in Complex with AG7088


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 Proteinase in Complex with AG7088 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:43.4 occ:1.00 F1 B:AG7201 0.0 43.4 1.0 C09 B:AG7201 1.4 36.5 1.0 C10 B:AG7201 2.4 37.4 1.0 C08 B:AG7201 2.4 35.9 1.0 NH2 B:ARG39 3.0 29.8 1.0 CB B:LYS130 3.2 42.9 1.0 CG B:LYS130 3.6 45.1 1.0 C11 B:AG7201 3.6 34.0 1.0 O B:LEU127 3.7 28.8 1.0 C07 B:AG7201 3.7 30.2 1.0 O B:HOH352 4.0 39.0 1.0 CD B:LYS130 4.0 49.9 1.0 C06 B:AG7201 4.2 32.6 1.0 OE1 B:GLU71 4.2 25.5 1.0 CZ B:ARG39 4.2 28.8 1.0 CA B:LYS130 4.6 38.0 1.0 C B:LEU127 4.7 32.0 1.0 OE2 B:GLU71 4.7 27.7 1.0 CE B:LYS130 4.7 52.0 1.0 CB B:LEU127 4.8 35.9 1.0 CD B:GLU71 4.8 27.3 1.0 N B:LYS130 4.8 35.1 1.0 CB B:HIS40 4.9 27.6 1.0 NH1 B:ARG39 5.0 25.0 1.0

C.Wu, Q.Cai, C.Chen, N.Li, X.Peng, Y.Cai, K.Yin, X.Chen, X.Wang, R.Zhang, L.Liu, S.Chen, J.Li, T.Lin. Structures of Enterovirus 71 3C Proteinase (Strain E2004104-Tw-Cdc) and Its Complex with Rupintrivir Acta Crystallogr.,Sect.D V. 69 866 2013.
ISSN: ISSN 0907-4449
PubMed: 23633597
DOI: 10.1107/S0907444913002862