Zinc in PDB 3ts4: Human MMP12 in Complex with L-Glutamate Motif Inhibitor

All present enzymatic activity of Human MMP12 in Complex with L-Glutamate Motif Inhibitor:
3.4.24.65;

The structure of Human MMP12 in Complex with L-Glutamate Motif Inhibitor, PDB code: 3ts4 was solved by E.A.Stura, V.Dive, L.Devel, B.Czarny, F.Beau, L.Vera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.98 / 1.59
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.090, 63.650, 37.370, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.3

The structure of Human MMP12 in Complex with L-Glutamate Motif Inhibitor also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Zinc atom in the Human MMP12 in Complex with L-Glutamate Motif Inhibitor (pdb code 3ts4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human MMP12 in Complex with L-Glutamate Motif Inhibitor, PDB code: 3ts4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human MMP12 in Complex with L-Glutamate Motif Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human MMP12 in Complex with L-Glutamate Motif Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:15.7 occ:1.00 NE2 A:HIS228 2.0 19.4 1.0 NE2 A:HIS222 2.1 14.7 1.0 NE2 A:HIS218 2.1 12.5 1.0 O4E A:EEG306 2.1 18.6 1.0 O4 A:EEG306 2.5 20.4 1.0 C10 A:EEG306 2.5 23.8 1.0 CE1 A:HIS218 3.0 14.6 1.0 CD2 A:HIS228 3.0 17.9 1.0 CE1 A:HIS228 3.0 22.6 1.0 CD2 A:HIS222 3.0 13.8 1.0 CE1 A:HIS222 3.1 15.1 1.0 CD2 A:HIS218 3.1 10.8 1.0 C9 A:EEG306 4.1 17.4 1.0 ND1 A:HIS218 4.1 15.4 1.0 ND1 A:HIS228 4.1 24.8 1.0 CG A:HIS228 4.1 22.0 1.0 ND1 A:HIS222 4.2 18.0 1.0 CG A:HIS218 4.2 12.4 1.0 CG A:HIS222 4.2 12.0 1.0 O A:HOH514 4.3 36.9 1.0 C14 A:EEG306 4.5 18.0 1.0 C13 A:EEG306 4.5 18.8 1.0 O A:HOH467 4.6 33.9 1.0 OE1 A:GLU219 4.7 13.0 1.0 O A:HOH503 4.7 21.7 1.0 O A:HOH469 4.7 32.5 1.0 C8 A:EEG306 4.7 21.4 1.0 CE A:MET236 4.8 16.5 1.0 N2 A:EEG306 4.8 17.0 1.0 C27 A:EEG306 4.9 18.6 1.0

Zinc binding site 2 out of 2 in the Human MMP12 in Complex with L-Glutamate Motif Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human MMP12 in Complex with L-Glutamate Motif Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:15.4 occ:1.00 OD2 A:ASP170 2.0 16.5 1.0 ND1 A:HIS196 2.0 12.0 1.0 NE2 A:HIS168 2.1 13.4 1.0 NE2 A:HIS183 2.1 17.1 1.0 CG A:ASP170 2.9 20.5 1.0 CE1 A:HIS196 2.9 15.9 1.0 CD2 A:HIS168 3.0 10.9 1.0 CE1 A:HIS183 3.0 16.7 1.0 CG A:HIS196 3.1 11.4 1.0 CE1 A:HIS168 3.1 15.9 1.0 CD2 A:HIS183 3.2 15.8 1.0 OD1 A:ASP170 3.2 18.2 1.0 CB A:HIS196 3.5 15.7 1.0 NE2 A:HIS196 4.1 14.7 1.0 CD2 A:HIS196 4.2 11.7 1.0 CG A:HIS168 4.2 12.6 1.0 ND1 A:HIS183 4.2 17.0 1.0 ND1 A:HIS168 4.2 14.8 1.0 O A:HIS172 4.2 20.4 1.0 CG A:HIS183 4.3 14.7 1.0 CB A:ASP170 4.3 19.1 1.0 CE2 A:PHE185 4.3 22.6 1.0 CZ A:PHE174 4.6 16.0 1.0 CZ A:PHE185 4.7 22.6 1.0 CE1 A:PHE174 4.8 14.3 1.0 O A:HOH401 4.9 18.0 1.0 CB A:HIS172 4.9 18.1 1.0 CA A:HIS196 5.0 13.0 1.0

L.Devel, F.Beau, M.Amoura, L.Vera, E.Cassar-Lajeunesse, S.Garcia, B.Czarny, E.A.Stura, V.Dive. Simple Pseudo-Dipeptides with A P2' Glutamate: A Novel Inhibitor Family of Matrix Metalloproteases and Other Metzincins. J.Biol.Chem. V. 287 26647 2012.
ISSN: ISSN 0021-9258
PubMed: 22689580
DOI: 10.1074/JBC.M112.380782