Zinc in PDB 2y6c: The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger

All present enzymatic activity of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger:
3.4.24.23;

The structure of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger, PDB code: 2y6c was solved by K.Edman, M.Furber, P.Hemsley, C.Johansson, G.Pairaudeau, J.Petersen, M.Stocks, A.Tervo, A.Ward, E.Wells, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.23 / 1.70
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	76.669, 76.669, 61.238, 90.00, 90.00, 90.00
R / Rfree (%)	20.218 / 22.932

The structure of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Zinc atom in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger (pdb code 2y6c). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger, PDB code: 2y6c:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1266 b:14.1 occ:1.00 ND1 A:HIS196 1.9 11.9 1.0 OD2 A:ASP170 2.0 16.7 1.0 NE2 A:HIS168 2.0 10.8 1.0 NE2 A:HIS183 2.1 16.6 1.0 CE1 A:HIS196 2.8 11.4 1.0 CD2 A:HIS168 2.9 11.8 1.0 CG A:ASP170 2.9 16.8 1.0 CG A:HIS196 3.0 11.4 1.0 CE1 A:HIS183 3.1 15.0 1.0 CE1 A:HIS168 3.1 14.0 1.0 CD2 A:HIS183 3.1 14.5 1.0 OD1 A:ASP170 3.2 17.1 1.0 CB A:HIS196 3.4 11.3 1.0 NE2 A:HIS196 4.0 10.8 1.0 CD2 A:HIS196 4.1 10.3 1.0 CG A:HIS168 4.1 12.9 1.0 ND1 A:HIS168 4.1 12.8 1.0 ND1 A:HIS183 4.2 16.3 1.0 O A:TYR172 4.3 18.4 1.0 CG A:HIS183 4.3 14.9 1.0 CE2 A:PHE185 4.3 22.3 1.0 CB A:ASP170 4.3 17.4 1.0 CZ A:PHE185 4.3 21.7 1.0 CZ A:PHE174 4.7 11.6 1.0 CE2 A:PHE174 4.8 11.8 1.0 O A:HOH2040 4.8 12.6 1.0 CA A:HIS196 4.9 11.6 1.0

Zinc binding site 2 out of 2 in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1267 b:16.9 occ:1.00 OXT A:TQI1269 1.9 18.6 1.0 NE2 A:HIS219 2.0 15.2 1.0 NE2 A:HIS229 2.1 20.2 1.0 NE2 A:HIS223 2.1 18.4 1.0 C A:TQI1269 2.8 20.1 1.0 CE1 A:HIS219 3.0 15.4 1.0 CD2 A:HIS219 3.0 14.6 1.0 CD2 A:HIS229 3.0 20.9 1.0 O A:TQI1269 3.0 20.4 1.0 CE1 A:HIS223 3.0 17.4 1.0 CE1 A:HIS229 3.1 23.4 1.0 CD2 A:HIS223 3.2 17.0 1.0 ND1 A:HIS219 4.1 15.8 1.0 CG A:HIS219 4.1 14.2 1.0 CG A:HIS229 4.1 21.7 1.0 ND1 A:HIS229 4.2 22.2 1.0 ND1 A:HIS223 4.2 17.9 1.0 O A:HOH2079 4.2 26.0 1.0 CA A:TQI1269 4.2 21.4 1.0 CD2 A:TQI1269 4.2 31.7 1.0 CG A:HIS223 4.3 16.8 1.0 CE2 A:TQI1269 4.3 32.5 1.0 CG A:TQI1269 4.3 31.0 1.0 NE1 A:TQI1269 4.4 32.7 1.0 CD1 A:TQI1269 4.5 31.9 1.0 C23 A:TQI1269 4.5 19.5 1.0 C19 A:TQI1269 4.5 19.6 1.0 CE A:MET237 4.7 15.6 1.0 CE3 A:TQI1269 4.7 32.9 1.0 OE2 A:GLU220 4.7 18.3 1.0 CZ2 A:TQI1269 4.8 32.9 1.0 CB A:TQI1269 4.9 25.3 1.0

K.Edman, M.Furber, P.Hemsley, C.Johansson, G.Pairaudeau, J.Petersen, M.Stocks, A.Tervo, A.Ward, E.Wells, L.Wissler. The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger. Chemmedchem V. 6 769 2011.
ISSN: ISSN 1860-7179
PubMed: 21520417
DOI: 10.1002/CMDC.201000550