Fluorine in PDB 5dp5: Crystal Structure of EV71 3C Proteinase in Complex with Compound 4

The structure of Crystal Structure of EV71 3C Proteinase in Complex with Compound 4, PDB code: 5dp5 was solved by C.Wu, L.Zhang, P.Li, Q.Cai, X.Peng, N.Li, Y.Cai, J.Li, T.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.10 / 2.03
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.175, 64.813, 76.151, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 29.1

The binding sites of Fluorine atom in the Crystal Structure of EV71 3C Proteinase in Complex with Compound 4 (pdb code 5dp5). 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 EV71 3C Proteinase in Complex with Compound 4, PDB code: 5dp5:

Fluorine binding site 1 out of 1 in the Crystal Structure of EV71 3C Proteinase in Complex with Compound 4


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 Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:29.7 occ:1.00 F1 A:5E9201 0.0 29.7 1.0 C7 A:5E9201 1.4 28.5 1.0 C6 A:5E9201 2.4 27.1 1.0 C8 A:5E9201 2.4 27.0 1.0 NH2 A:ARG39 2.9 29.4 1.0 CB A:LYS130 3.3 33.0 1.0 CG A:LYS130 3.5 33.5 1.0 O A:LEU127 3.5 26.8 1.0 C5 A:5E9201 3.7 26.4 1.0 C9 A:5E9201 3.7 25.4 1.0 CE A:LYS130 3.7 34.3 1.0 O A:HOH379 3.8 17.7 1.0 CB A:LEU127 4.1 37.1 1.0 CZ A:ARG39 4.2 27.4 1.0 C4 A:5E9201 4.2 25.5 1.0 CD A:LYS130 4.2 34.8 1.0 OE1 A:GLU71 4.3 24.8 1.0 C A:LEU127 4.6 31.5 1.0 CG A:LEU127 4.7 40.6 1.0 CA A:LYS130 4.7 32.0 1.0 CD2 A:LEU127 4.7 41.9 1.0 NH1 A:ARG39 4.8 31.2 1.0 N A:LYS130 4.9 36.3 1.0

C.Wu, L.Zhang, P.Li, Q.Cai, X.Peng, K.Yin, X.Chen, H.Ren, S.Zhong, Y.Weng, Y.Guan, S.Chen, J.Wu, J.Li, T.Lin. Fragment-Wise Design of Inhibitors to 3C Proteinase From Enterovirus 71 Biochim.Biophys.Acta V.1860 1299 2016.
ISSN: ISSN 0006-3002
PubMed: 26987809
DOI: 10.1016/J.BBAGEN.2016.03.017