Fluorine in PDB 3kej: Crystal Structure of Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound

The structure of Crystal Structure of Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound, PDB code: 3kej was solved by H.-S.Shieh, B.Collins, M.E.Schnute, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.80 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	120.883, 96.457, 36.638, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.6

The structure of Crystal Structure of Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound also contains other interesting chemical elements:

Calcium	(Ca)	6 atoms
Zinc	(Zn)	4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound (pdb code 3kej). 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 Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound, PDB code: 3kej:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound


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 Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:5.1 occ:1.00 F32 A:3EJ801 0.0 5.1 1.0 C30 A:3EJ801 1.3 2.7 1.0 C31 A:3EJ801 2.3 2.0 1.0 C29 A:3EJ801 2.3 2.0 1.0 O A:HOH2102 3.0 2.3 1.0 O A:PRO242 3.4 6.8 1.0 O A:HOH2250 3.5 7.5 1.0 O A:HOH2067 3.5 16.0 1.0 C28 A:3EJ801 3.6 2.0 1.0 C25 A:3EJ801 3.6 2.0 1.0 NE2 A:HIS222 3.9 4.2 1.0 CE1 A:HIS222 4.0 5.7 1.0 O A:HOH2069 4.0 3.9 1.0 C A:PRO242 4.1 6.3 1.0 CD2 A:HIS222 4.1 5.7 1.0 C27 A:3EJ801 4.1 2.1 1.0 N A:TYR244 4.1 6.2 1.0 ND1 A:HIS222 4.1 6.7 1.0 CG A:HIS222 4.2 8.1 1.0 O A:PHE241 4.4 6.4 1.0 CB A:TYR244 4.5 6.0 1.0 CA A:TYR244 4.5 6.6 1.0 C A:ILE243 4.5 6.1 1.0 N A:ILE243 4.6 6.2 1.0 CD1 A:LEU185 4.6 8.7 1.0 CA A:ILE243 4.7 6.1 1.0 C24 A:3EJ801 4.8 2.3 1.0 CA A:PRO242 4.8 6.1 1.0 ZN A:ZN901 4.9 3.6 1.0 OE2 A:GLU223 4.9 17.7 1.0 CB A:HIS222 5.0 8.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound


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 Human Mmp-13 Complexed with A (Pyridin-4-Yl)-2H- Tetrazole Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:4.0 occ:1.00 F32 B:3EJ801 0.0 4.0 1.0 C30 B:3EJ801 1.3 3.0 1.0 C31 B:3EJ801 2.3 2.0 1.0 C29 B:3EJ801 2.4 2.3 1.0 O B:HOH2145 3.1 11.4 1.0 O B:PRO242 3.3 8.1 1.0 C25 B:3EJ801 3.6 2.0 1.0 C28 B:3EJ801 3.6 2.0 1.0 NE2 B:HIS222 3.7 5.5 1.0 CD2 B:HIS222 3.9 5.8 1.0 CE1 B:HIS222 3.9 5.3 1.0 C B:PRO242 4.0 7.5 1.0 C27 B:3EJ801 4.1 2.0 1.0 CG B:HIS222 4.2 6.3 1.0 ND1 B:HIS222 4.2 5.1 1.0 N B:TYR244 4.2 6.7 1.0 O B:PHE241 4.4 7.8 1.0 CD1 B:LEU185 4.5 15.3 1.0 CA B:TYR244 4.6 6.3 1.0 CB B:TYR244 4.6 6.0 1.0 CA B:PRO242 4.7 7.4 1.0 C B:ILE243 4.7 6.9 1.0 N B:ILE243 4.8 7.3 1.0 C24 B:3EJ801 4.8 2.1 1.0 ZN B:ZN901 4.8 6.1 1.0 O B:HOH2235 4.9 8.7 1.0 OE2 B:GLU223 5.0 13.4 1.0 CD1 B:TYR244 5.0 5.2 1.0 CB B:HIS222 5.0 6.5 1.0

M.E.Schnute, P.M.O'brien, J.Nahra, M.Morris, W.Howard Roark, C.E.Hanau, P.G.Ruminski, J.A.Scholten, T.R.Fletcher, B.C.Hamper, J.N.Carroll, W.C.Patt, H.S.Shieh, B.Collins, A.G.Pavlovsky, K.E.Palmquist, K.W.Aston, J.Hitchcock, M.D.Rogers, J.Mcdonald, A.R.Johnson, G.E.Munie, A.J.Wittwer, C.F.Man, S.L.Settle, O.Nemirovskiy, L.E.Vickery, A.Agawal, R.D.Dyer, T.Sunyer. Discovery of (Pyridin-4-Yl)-2H-Tetrazole As A Novel Scaffold to Identify Highly Selective Matrix Metalloproteinase-13 Inhibitors For the Treatment of Osteoarthritis. Bioorg.Med.Chem.Lett. V. 20 576 2010.
ISSN: ISSN 0960-894X
PubMed: 20005097
DOI: 10.1016/J.BMCL.2009.11.081