Calcium 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:

Fluorine	(F)	2 atoms
Zinc	(Zn)	4 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of the Catalytic Domain of Mmp-13 Complexed with A Potent Pyrimidinetrione Inhibitor, PDB code: 1you:
Jump to Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca401 b:21.3 occ:1.00 O A:LEU184 2.2 16.6 1.0 OE2 A:GLU205 2.2 17.6 1.0 O A:GLY180 2.3 15.0 1.0 O A:SER182 2.3 25.7 1.0 OD1 A:ASP179 2.3 18.4 1.0 OD2 A:ASP202 2.4 9.5 1.0 C A:LEU184 3.4 17.2 1.0 CG A:ASP202 3.4 11.5 1.0 CG A:ASP179 3.5 17.1 1.0 CD A:GLU205 3.5 19.1 1.0 C A:GLY180 3.5 14.4 1.0 C A:SER182 3.5 24.4 1.0 N A:LEU184 3.9 19.9 1.0 C A:PRO181 4.0 19.3 1.0 N A:SER182 4.0 21.2 1.0 OD2 A:ASP179 4.0 18.4 1.0 CB A:ASP202 4.1 12.7 1.0 N A:GLY180 4.1 15.3 1.0 CA A:LEU184 4.1 18.4 1.0 C A:GLY183 4.2 20.8 1.0 CA A:PRO181 4.2 16.4 1.0 OD1 A:ASP202 4.2 11.4 1.0 N A:ASP179 4.3 16.1 1.0 OE1 A:GLU205 4.3 17.5 1.0 C A:ASP179 4.3 15.6 1.0 CA A:SER182 4.3 23.9 1.0 O A:PRO181 4.3 19.7 1.0 N A:PRO181 4.3 15.1 1.0 N A:LEU185 4.4 16.6 1.0 CA A:GLY180 4.4 13.3 1.0 CG A:GLU205 4.4 14.2 1.0 CB A:LEU184 4.4 19.0 1.0 N A:GLY183 4.5 22.3 1.0 CA A:ASP179 4.6 16.1 1.0 CB A:ASP179 4.6 15.8 1.0 CA A:GLY183 4.6 21.5 1.0 O A:GLY183 4.7 20.7 1.0 CA A:LEU185 4.7 15.8 1.0 O A:ASP179 4.9 17.7 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca403 b:14.1 occ:1.00 OE2 B:GLU205 2.2 14.3 1.0 OD2 B:ASP202 2.2 8.6 1.0 O B:GLY180 2.2 15.1 1.0 OD1 B:ASP179 2.3 19.0 1.0 O B:LEU184 2.4 16.4 1.0 O B:SER182 2.5 18.4 1.0 CG B:ASP202 3.4 8.8 1.0 CG B:ASP179 3.4 17.6 1.0 CD B:GLU205 3.4 15.9 1.0 C B:GLY180 3.4 14.4 1.0 C B:LEU184 3.6 17.0 1.0 C B:SER182 3.7 17.6 1.0 C B:PRO181 3.9 17.1 1.0 CB B:ASP202 4.0 11.3 1.0 OD2 B:ASP179 4.0 14.1 1.0 N B:GLY180 4.1 14.6 1.0 N B:SER182 4.1 18.2 1.0 OE1 B:GLU205 4.2 17.6 1.0 O B:PRO181 4.2 17.7 1.0 N B:ASP179 4.2 15.8 1.0 N B:LEU184 4.2 17.7 1.0 C B:ASP179 4.2 15.7 1.0 CA B:PRO181 4.3 15.1 1.0 N B:PRO181 4.3 14.4 1.0 OD1 B:ASP202 4.4 5.9 1.0 C B:GLY183 4.4 17.0 1.0 CA B:GLY180 4.4 15.0 1.0 CA B:SER182 4.4 18.4 1.0 CG B:GLU205 4.4 12.7 1.0 N B:LEU185 4.5 15.4 1.0 CA B:LEU184 4.5 18.0 1.0 CA B:ASP179 4.5 16.1 1.0 CB B:ASP179 4.5 16.5 1.0 CA B:LEU185 4.6 15.9 1.0 N B:GLY183 4.6 17.0 1.0 O B:GLY183 4.7 16.9 1.0 CA B:GLY183 4.8 16.8 1.0 O B:ASP179 4.8 15.5 1.0 CB B:PHE178 5.0 14.7 1.0 O B:HOH2 5.0 3.5 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