Fluorine in PDB 1fq8: X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin

All present enzymatic activity of X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin:
3.4.23.25;

The structure of X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin, PDB code: 1fq8 was solved by N.B.Cronin, M.O.Badasso, I.J.Tickle, T.Dreyer, D.J.Hoover, R.L.Rosati, C.C.Humblet, E.A.Lunney, J.B.Cooper, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.40 / 2.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.820, 86.820, 110.240, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin (pdb code 1fq8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin, PDB code: 1fq8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:35.3 occ:1.00 F1 A:2Y4400 0.0 35.3 1.0 C30 A:2Y4400 1.4 40.6 1.0 F2 A:2Y4400 2.1 36.1 1.0 C31 A:2Y4400 2.3 17.9 1.0 C29 A:2Y4400 2.4 1.8 1.0 O6 A:2Y4400 2.4 18.8 1.0 O5 A:2Y4400 2.9 11.2 1.0 C21 A:2Y4400 3.0 15.6 1.0 N4 A:2Y4400 3.0 23.2 1.0 N5 A:2Y4400 3.3 21.2 1.0 C16 A:2Y4400 3.5 26.3 1.0 C18 A:2Y4400 3.8 22.3 1.0 O4 A:2Y4400 3.8 28.9 1.0 OD2 A:ASP215 3.9 21.8 1.0 O A:HOH645 4.0 25.6 1.0 C20 A:2Y4400 4.1 38.2 1.0 OG1 A:THR218 4.1 19.8 1.0 N A:GLY76 4.4 23.6 1.0 C15 A:2Y4400 4.4 24.0 1.0 C22 A:2Y4400 4.5 21.1 1.0 C19 A:2Y4400 4.5 20.7 1.0 C17 A:2Y4400 4.6 30.9 1.0 C32 A:2Y4400 4.7 31.1 1.0 CA A:GLY76 4.9 26.7 1.0 CG A:ASP215 5.0 14.1 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Difluorostatine Inhibitor CP81,198 Bound to Saccharopepsin within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:36.1 occ:1.00 F2 A:2Y4400 0.0 36.1 1.0 C30 A:2Y4400 1.4 40.6 1.0 F1 A:2Y4400 2.1 35.3 1.0 C31 A:2Y4400 2.3 17.9 1.0 C29 A:2Y4400 2.4 1.8 1.0 N5 A:2Y4400 2.5 21.2 1.0 O5 A:2Y4400 2.7 11.2 1.0 O6 A:2Y4400 3.2 18.8 1.0 OD2 A:ASP215 3.5 21.8 1.0 O A:GLY34 3.5 22.7 1.0 C A:GLY34 3.7 17.8 1.0 O A:HOH645 3.7 25.6 1.0 CA A:GLY34 3.7 8.6 1.0 C21 A:2Y4400 3.8 15.6 1.0 C32 A:2Y4400 3.9 31.1 1.0 CG A:ASP215 4.4 14.1 1.0 N4 A:2Y4400 4.4 23.2 1.0 N A:SER35 4.4 21.7 1.0 CE1 A:TYR189 4.5 33.7 1.0 OD1 A:ASP32 4.6 19.9 1.0 OD2 A:ASP32 4.6 13.6 1.0 OD1 A:ASP215 4.7 19.6 1.0 N A:GLY34 4.8 19.1 1.0 CD1 A:TYR189 4.9 27.1 1.0 C22 A:2Y4400 4.9 21.1 1.0 OG1 A:THR218 4.9 19.8 1.0 CG A:ASP32 5.0 18.4 1.0

N.B.Cronin, M.O.Badasso, I.J Tickle, T.Dreyer, D.J.Hoover, R.L.Rosati, C.C.Humblet, E.A.Lunney, J.B.Cooper. X-Ray Structures of Five Renin Inhibitors Bound to Saccharopepsin: Exploration of Active-Site Specificity. J.Mol.Biol. V. 303 745 2000.
ISSN: ISSN 0022-2836
PubMed: 11061973
DOI: 10.1006/JMBI.2000.4181