Fluorine in PDB 3m5l: Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191

All present enzymatic activity of Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191, PDB code: 3m5l was solved by C.A.Schiffer, K.P.Romano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.35 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.190, 58.740, 61.120, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 16.8

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191 (pdb code 3m5l). 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 Hcv NS3/4A Protease in Complex with Itmn-191, PDB code: 3m5l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191


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 Hcv NS3/4A Protease in Complex with Itmn-191 within 5.0Å range: probe atom residue distance (Å) B Occ A:F100 b:14.8 occ:0.50 F1 A:TSV100 0.0 14.8 0.5 C16 A:TSV100 1.3 15.3 0.5 C21 A:TSV100 1.3 14.6 0.5 C14 A:TSV100 2.3 15.6 0.5 C24 A:TSV100 2.4 14.1 0.5 C26 A:TSV100 2.4 13.3 0.5 C17 A:TSV100 2.4 14.7 0.5 C31 A:TSV100 3.0 14.0 0.5 C12 A:TSV100 3.0 14.2 0.5 OD2 A:ASP1168 3.1 23.2 1.0 O A:HOH66 3.1 26.8 1.0 C6 A:TSV100 3.3 20.0 1.0 O A:HOH138 3.4 26.0 1.0 NE A:ARG1155 3.4 11.9 1.0 C26 A:TSV100 3.6 14.1 0.5 C17 A:TSV100 3.6 16.0 0.5 C24 A:TSV100 3.6 12.5 0.5 CG A:ASP1168 3.6 16.0 1.0 C14 A:TSV100 3.7 14.3 0.5 OD1 A:ASP1168 3.8 23.2 1.0 CD A:ARG1155 3.9 10.3 1.0 CZ A:ARG1155 4.1 12.8 1.0 C21 A:TSV100 4.1 15.8 0.5 CG A:ARG1155 4.1 10.3 1.0 C16 A:TSV100 4.2 13.2 0.5 CB A:ALA1156 4.2 11.4 1.0 NH1 A:ARG1155 4.3 15.2 1.0 N4 A:TSV100 4.4 13.2 0.5 N4 A:TSV100 4.4 12.8 0.5 CB A:ASP1168 4.7 12.8 1.0 C31 A:TSV100 4.7 13.9 0.5 C12 A:TSV100 4.7 13.1 0.5 C9 A:TSV100 4.8 17.7 1.0 NH2 A:ARG1155 5.0 12.7 1.0 O A:HOH206 5.0 18.9 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Itmn-191


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 Hcv NS3/4A Protease in Complex with Itmn-191 within 5.0Å range: probe atom residue distance (Å) B Occ A:F100 b:20.0 occ:0.50 F1 A:TSV100 0.0 20.0 0.5 C16 A:TSV100 1.3 13.2 0.5 C21 A:TSV100 1.3 15.8 0.5 C24 A:TSV100 2.3 12.5 0.5 C14 A:TSV100 2.3 14.3 0.5 C26 A:TSV100 2.4 14.1 0.5 C17 A:TSV100 2.4 16.0 0.5 O A:HOH78 2.9 29.1 1.0 C31 A:TSV100 2.9 13.9 0.5 C12 A:TSV100 2.9 13.1 0.5 O A:HOH35 3.1 26.7 1.0 O A:VAL1078 3.1 11.5 1.0 O A:HOH104 3.2 25.8 1.0 O A:ASP1079 3.2 13.3 1.0 N A:ASP1081 3.5 9.8 1.0 C26 A:TSV100 3.6 13.3 0.5 CB A:ASP1081 3.6 10.3 1.0 C17 A:TSV100 3.6 14.7 0.5 C24 A:TSV100 3.6 14.1 0.5 C14 A:TSV100 3.7 15.6 0.5 C A:ASP1079 3.7 11.6 1.0 C A:LYS1080 4.0 10.7 1.0 CA A:ASP1081 4.0 9.5 1.0 C21 A:TSV100 4.1 14.6 0.5 C16 A:TSV100 4.1 15.3 0.5 C A:VAL1078 4.2 10.6 1.0 N A:LYS1080 4.3 11.0 1.0 CA A:ASP1079 4.3 11.8 1.0 N4 A:TSV100 4.3 12.8 0.5 N4 A:TSV100 4.3 13.2 0.5 CG A:ASP1081 4.4 9.9 1.0 CA A:LYS1080 4.5 11.5 1.0 O A:HOH205 4.5 37.7 1.0 O A:LYS1080 4.5 11.7 1.0 C31 A:TSV100 4.7 14.0 0.5 C12 A:TSV100 4.7 14.2 0.5 N A:ASP1079 4.8 10.9 1.0 OD2 A:ASP1081 4.9 10.9 1.0

K.P.Romano, A.Ali, W.E.Royer, C.A.Schiffer. Drug Resistance Against Hcv NS3/4A Inhibitors Is Defined By the Balance of Substrate Recognition Versus Inhibitor Binding. Proc.Natl.Acad.Sci.Usa V. 107 20986 2010.
ISSN: ISSN 0027-8424
PubMed: 21084633
DOI: 10.1073/PNAS.1006370107