Zinc in PDB 3tsk: 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: 3tsk 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)	33.33 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.710, 63.060, 37.950, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 23.2

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 3tsk). 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: 3tsk:
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:20.1 occ:1.00 NE2 A:HIS228 2.0 27.4 1.0 O A:HOH561 2.1 32.3 1.0 NE2 A:HIS222 2.1 22.9 1.0 NE2 A:HIS218 2.2 13.2 1.0 O A:HOH471 2.5 30.7 1.0 CD2 A:HIS228 3.0 25.1 1.0 CD2 A:HIS222 3.0 21.1 1.0 CE1 A:HIS228 3.0 28.8 1.0 CD2 A:HIS218 3.1 17.1 1.0 CE1 A:HIS218 3.2 18.1 1.0 CE1 A:HIS222 3.2 19.9 1.0 ND1 A:HIS228 4.1 26.6 1.0 O A:HOH549 4.1 54.2 1.0 CG A:HIS228 4.1 25.4 1.0 CG A:HIS222 4.2 15.9 1.0 ND1 A:HIS222 4.3 17.7 1.0 CG A:HIS218 4.3 17.2 1.0 O A:HOH401 4.3 15.5 1.0 ND1 A:HIS218 4.3 17.2 1.0 OE1 A:GLU219 4.4 20.4 1.0 O A:HOH534 4.5 41.7 1.0 C12 A:QEG306 4.6 35.3 1.0 CE A:MET236 4.7 13.9 1.0 O A:HOH446 4.7 41.0 1.0 O A:HOH468 4.9 42.9 1.0 OE2 A:GLU219 4.9 21.7 1.0 C14 A:QEG306 4.9 38.8 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:16.6 occ:1.00 OD1 A:ASP170 1.9 16.7 1.0 NE2 A:HIS168 2.0 21.7 1.0 NE2 A:HIS183 2.1 15.3 1.0 ND1 A:HIS196 2.3 21.3 1.0 CG A:ASP170 2.8 25.3 1.0 CD2 A:HIS168 2.9 24.3 1.0 CE1 A:HIS168 3.1 23.1 1.0 CE1 A:HIS183 3.1 19.1 1.0 CD2 A:HIS183 3.1 19.0 1.0 OD2 A:ASP170 3.2 25.4 1.0 CE1 A:HIS196 3.2 21.8 1.0 CG A:HIS196 3.3 17.8 1.0 CB A:HIS196 3.6 17.8 1.0 CG A:HIS168 4.1 20.2 1.0 ND1 A:HIS168 4.1 21.6 1.0 CB A:ASP170 4.2 26.2 1.0 ND1 A:HIS183 4.2 18.5 1.0 CE2 A:PHE185 4.2 23.4 1.0 O A:HIS172 4.2 19.0 1.0 CG A:HIS183 4.3 18.4 1.0 NE2 A:HIS196 4.4 19.5 1.0 CD2 A:HIS196 4.4 18.5 1.0 CZ A:PHE185 4.5 23.2 1.0 CZ A:PHE174 4.6 15.8 1.0 CE1 A:PHE174 4.8 15.6 1.0 CB A:HIS172 4.9 24.6 1.0 O A:HOH403 4.9 23.2 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