Fluorine in PDB 3o2x: Mmp-13 in Complex with Selective Tetrazole Core Inhibitor

The structure of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor, PDB code: 3o2x was solved by J.R.Kiefer, T.E.Barta, D.P.Becker, K.J.Mathis, J.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.72 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.864, 95.257, 120.076, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21

The structure of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor also contains other interesting chemical elements:

Calcium	(Ca)	8 atoms
Zinc	(Zn)	8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor (pdb code 3o2x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor, PDB code: 3o2x:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1801 b:19.8 occ:1.00 F1 A:3O21801 0.0 19.8 1.0 C26 A:3O21801 1.4 19.4 1.0 F3 A:3O21801 2.2 19.8 1.0 F2 A:3O21801 2.2 20.3 1.0 O7 A:3O21801 2.3 17.9 1.0 O A:HOH604 3.3 21.9 1.0 N A:MET1253 3.4 18.7 1.0 C21 A:3O21801 3.5 17.3 1.0 O A:HOH313 3.8 39.5 1.0 O A:MET1253 3.8 16.2 1.0 CB A:MET1253 3.9 18.0 1.0 CA A:MET1253 4.1 17.7 1.0 O A:HIS1251 4.1 23.0 1.0 C A:PHE1252 4.3 19.9 1.0 C24 A:3O21801 4.3 16.7 1.0 CA A:PHE1252 4.3 20.8 1.0 C25 A:3O21801 4.4 16.3 1.0 C A:MET1253 4.4 16.5 1.0 C A:HIS1251 4.9 22.9 1.0

Fluorine binding site 2 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1801 b:20.3 occ:1.00 F2 A:3O21801 0.0 20.3 1.0 C26 A:3O21801 1.4 19.4 1.0 F3 A:3O21801 2.2 19.8 1.0 F1 A:3O21801 2.2 19.8 1.0 O7 A:3O21801 2.3 17.9 1.0 C21 A:3O21801 2.7 17.3 1.0 C25 A:3O21801 3.2 16.3 1.0 C24 A:3O21801 3.6 16.7 1.0 O A:MET1253 4.0 16.2 1.0 C22 A:3O21801 4.2 15.7 1.0 O A:HOH916 4.3 16.6 1.0 C23 A:3O21801 4.6 15.9 1.0 O A:HOH604 4.6 21.9 1.0 CG A:PRO1255 4.8 10.9 1.0 C20 A:3O21801 4.8 15.4 1.0 N A:MET1253 4.9 18.7 1.0

Fluorine binding site 3 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1801 b:19.8 occ:1.00 F3 A:3O21801 0.0 19.8 1.0 C26 A:3O21801 1.4 19.4 1.0 F1 A:3O21801 2.2 19.8 1.0 F2 A:3O21801 2.2 20.3 1.0 O7 A:3O21801 2.3 17.9 1.0 O A:HOH604 2.6 21.9 1.0 C21 A:3O21801 2.8 17.3 1.0 C24 A:3O21801 3.0 16.7 1.0 C25 A:3O21801 4.0 16.3 1.0 O A:HOH401 4.1 17.0 1.0 C23 A:3O21801 4.2 15.9 1.0 O A:HIS1251 4.5 23.0 1.0 C22 A:3O21801 5.0 15.7 1.0

Fluorine binding site 4 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1801 b:51.0 occ:1.00 F1 B:3O21801 0.0 51.0 1.0 C26 B:3O21801 1.4 50.7 1.0 F3 B:3O21801 2.2 51.1 1.0 F2 B:3O21801 2.2 51.2 1.0 O7 B:3O21801 2.3 49.8 1.0 O B:HOH892 3.0 19.7 1.0 N B:MET2253 3.3 21.4 1.0 C21 B:3O21801 3.5 48.2 1.0 O B:MET2253 3.5 19.0 1.0 O B:HIS2251 3.6 25.0 1.0 O B:HOH780 3.6 38.9 1.0 CB B:MET2253 3.7 20.5 1.0 CA B:MET2253 3.9 20.3 1.0 C B:MET2253 4.2 19.1 1.0 C B:PHE2252 4.2 22.5 1.0 C25 B:3O21801 4.2 47.4 1.0 C24 B:3O21801 4.3 47.2 1.0 CA B:PHE2252 4.4 23.2 1.0 C B:HIS2251 4.7 24.9 1.0

Fluorine binding site 5 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1801 b:51.2 occ:1.00 F2 B:3O21801 0.0 51.2 1.0 C26 B:3O21801 1.4 50.7 1.0 F1 B:3O21801 2.2 51.0 1.0 F3 B:3O21801 2.2 51.1 1.0 O7 B:3O21801 2.3 49.8 1.0 C21 B:3O21801 2.6 48.2 1.0 O B:HOH892 2.9 19.7 1.0 C25 B:3O21801 3.1 47.4 1.0 C24 B:3O21801 3.3 47.2 1.0 O B:HOH894 3.8 36.4 1.0 C22 B:3O21801 4.0 46.2 1.0 O B:MET2253 4.1 19.0 1.0 C23 B:3O21801 4.2 46.0 1.0 C20 B:3O21801 4.5 45.1 1.0 N B:MET2253 5.0 21.4 1.0

Fluorine binding site 6 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1801 b:51.1 occ:1.00 F3 B:3O21801 0.0 51.1 1.0 C26 B:3O21801 1.4 50.7 1.0 F1 B:3O21801 2.2 51.0 1.0 F2 B:3O21801 2.2 51.2 1.0 O7 B:3O21801 2.3 49.8 1.0 C21 B:3O21801 2.9 48.2 1.0 C24 B:3O21801 3.1 47.2 1.0 O B:HIS2251 3.4 25.0 1.0 N B:LYS2249 3.8 26.9 1.0 O B:GLY2248 4.0 26.7 1.0 C25 B:3O21801 4.1 47.4 1.0 C23 B:3O21801 4.3 46.0 1.0 N B:SER2250 4.3 26.9 1.0 C B:GLY2248 4.3 26.6 1.0 C B:HIS2251 4.4 24.9 1.0 O B:HOH780 4.6 38.9 1.0 CA B:PHE2252 4.7 23.2 1.0 N B:MET2253 4.7 21.4 1.0 O B:HOH892 4.7 19.7 1.0 CA B:LYS2249 4.8 26.9 1.0 C B:SER2250 5.0 26.4 1.0

Fluorine binding site 7 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1801 b:21.8 occ:1.00 F1 C:3O21801 0.0 21.8 1.0 C26 C:3O21801 1.4 21.8 1.0 F3 C:3O21801 2.2 21.9 1.0 F2 C:3O21801 2.2 22.6 1.0 O7 C:3O21801 2.2 21.4 1.0 N C:MET1253 3.4 16.6 1.0 C21 C:3O21801 3.5 21.5 1.0 O C:HOH496 3.5 9.2 1.0 O C:HIS1251 3.7 20.3 1.0 O C:MET1253 3.7 14.2 1.0 CB C:MET1253 3.9 16.4 1.0 CA C:MET1253 4.1 16.0 1.0 C24 C:3O21801 4.3 21.2 1.0 C C:PHE1252 4.3 17.5 1.0 CA C:PHE1252 4.3 18.2 1.0 C25 C:3O21801 4.3 21.2 1.0 C C:MET1253 4.4 14.7 1.0 C C:HIS1251 4.7 20.5 1.0 CG C:MET1253 4.7 17.9 1.0 SD C:MET1253 4.8 21.6 1.0 N C:PHE1252 5.0 19.3 1.0

Fluorine binding site 8 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1801 b:22.6 occ:1.00 F2 C:3O21801 0.0 22.6 1.0 C26 C:3O21801 1.4 21.8 1.0 F1 C:3O21801 2.2 21.8 1.0 F3 C:3O21801 2.2 21.9 1.0 O7 C:3O21801 2.3 21.4 1.0 C21 C:3O21801 2.8 21.5 1.0 O C:HOH496 3.1 9.2 1.0 C25 C:3O21801 3.1 21.2 1.0 O C:HOH337 3.5 15.7 1.0 O C:HOH365 3.8 10.6 1.0 C24 C:3O21801 3.8 21.2 1.0 O C:MET1253 3.8 14.2 1.0 C22 C:3O21801 4.3 20.7 1.0 CG C:PRO1255 4.7 10.2 1.0 C23 C:3O21801 4.8 21.0 1.0 N C:MET1253 4.9 16.6 1.0 C C:MET1253 4.9 14.7 1.0 C20 C:3O21801 5.0 20.4 1.0

Fluorine binding site 9 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1801 b:21.9 occ:1.00 F3 C:3O21801 0.0 21.9 1.0 C26 C:3O21801 1.4 21.8 1.0 F1 C:3O21801 2.2 21.8 1.0 F2 C:3O21801 2.2 22.6 1.0 O7 C:3O21801 2.3 21.4 1.0 C21 C:3O21801 2.8 21.5 1.0 C24 C:3O21801 3.0 21.2 1.0 C25 C:3O21801 3.9 21.2 1.0 C23 C:3O21801 4.1 21.0 1.0 O C:LYS1249 4.2 24.2 1.0 O C:HOH512 4.2 34.0 1.0 C22 C:3O21801 4.8 20.7 1.0 O C:HIS1251 4.8 20.3 1.0 O C:HOH392 4.9 18.0 1.0 C20 C:3O21801 4.9 20.4 1.0

Fluorine binding site 10 out of 12 in the Mmp-13 in Complex with Selective Tetrazole Core Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Mmp-13 in Complex with Selective Tetrazole Core Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F1801 b:31.0 occ:1.00 F1 D:3O21801 0.0 31.0 1.0 C26 D:3O21801 1.4 29.9 1.0 F3 D:3O21801 2.2 30.9 1.0 F2 D:3O21801 2.2 30.9 1.0 O7 D:3O21801 2.3 28.5 1.0 O D:HOH294 3.4 5.9 1.0 CB D:MET2253 3.5 17.2 1.0 C21 D:3O21801 3.5 26.6 1.0 N D:MET2253 3.6 17.3 1.0 O D:MET2253 3.7 15.1 1.0 O D:HOH447 3.8 15.9 1.0 CA D:MET2253 4.0 16.7 1.0 CG D:MET2253 4.1 19.4 1.0 O D:HIS2251 4.1 21.2 1.0 C25 D:3O21801 4.3 25.9 1.0 C D:MET2253 4.3 15.2 1.0 C24 D:3O21801 4.4 25.7 1.0 C D:PHE2252 4.5 18.1 1.0 O D:HOH753 4.6 10.0 1.0 CA D:PHE2252 4.8 18.9 1.0

T.E.Barta, D.P.Becker, L.J.Bedell, S.L.Hockerman, J.R.Kiefer, M.H.Li, C.I.Villamill, J.G.Rico, J.J.Mcdonald. Mmp-13 in Complex with Selective Tetrazole Core Inhibitor To Be Published.