Fluorine in PDB 1you: Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor

The structure of Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor, PDB code: 1you was solved by J.Pandit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.90 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.089, 108.223, 36.035, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 29.5

The structure of Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Zinc	(Zn)	4 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor (pdb code 1you). 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 the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor, PDB code: 1you:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor


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 the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F998 b:16.9 occ:1.00 F29 A:PFD998 0.0 16.9 1.0 C28 A:PFD998 1.3 19.8 1.0 C27 A:PFD998 2.4 17.5 1.0 C26 A:PFD998 2.4 19.1 1.0 C25 A:PFD998 3.6 21.7 1.0 C24 A:PFD998 3.6 22.6 1.0 O A:ILE243 3.8 21.3 1.0 CB A:THR245 4.0 23.7 1.0 O A:THR245 4.1 26.8 1.0 C23 A:PFD998 4.1 20.9 1.0 N A:THR245 4.1 22.5 1.0 OG1 A:THR245 4.3 22.6 1.0 O A:ALA238 4.4 21.3 1.0 CA A:LEU239 4.4 18.7 1.0 CD1 A:LEU239 4.5 14.4 1.0 CA A:THR245 4.6 24.0 1.0 O A:LEU239 4.6 17.9 1.0 C A:THR245 4.8 25.4 1.0 O A:PHE241 4.9 21.1 1.0 C A:LEU239 4.9 18.3 1.0 C A:ILE243 4.9 20.8 1.0 C A:TYR244 5.0 21.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor


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 the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F999 b:29.3 occ:1.00 F29 B:PFD999 0.0 29.3 1.0 C28 B:PFD999 1.3 28.6 1.0 C27 B:PFD999 2.3 28.5 1.0 C26 B:PFD999 2.3 27.4 1.0 C25 B:PFD999 3.6 27.2 1.0 C24 B:PFD999 3.6 27.6 1.0 O B:ILE243 4.0 21.8 1.0 O B:ALA238 4.0 23.8 1.0 C23 B:PFD999 4.1 27.3 1.0 N B:THR245 4.1 25.9 1.0 O B:THR245 4.1 26.8 1.0 CB B:THR245 4.2 27.6 1.0 OG1 B:THR245 4.3 28.9 1.0 CA B:LEU239 4.4 21.0 1.0 CA B:THR245 4.6 26.9 1.0 O B:LEU239 4.6 18.4 1.0 O B:PHE241 4.8 22.3 1.0 CD1 B:LEU239 4.8 15.9 1.0 C B:ALA238 4.8 23.5 1.0 C B:THR245 4.8 26.9 1.0 C B:LEU239 4.9 19.9 1.0 C B:TYR244 5.0 24.5 1.0 N B:LEU239 5.0 23.0 1.0

J.A.Blagg, M.C.Noe, L.A.Wolf-Gouveia, L.A.Reiter, E.R.Laird, S.P.Chang, D.E.Danley, J.T.Downs, N.C.Elliott, J.D.Eskra, R.J.Griffiths, J.R.Hardink, A.I.Haugeto, C.S.Jones, J.L.Liras, L.L.Lopresti-Morrow, P.G.Mitchell, J.Pandit, R.P.Robinson, C.Subramanyam, M.L.Vaughn-Bowser, S.A.Yocum. Potent Pyrimidinetrione-Based Inhibitors of Mmp-13 with Enhanced Selectivity Over Mmp-14. Bioorg.Med.Chem.Lett. V. 15 1807 2005.
ISSN: ISSN 0960-894X
PubMed: 15780611
DOI: 10.1016/J.BMCL.2005.02.038