Zinc in PDB 2y6d: 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: 2y6d 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)	54.15 / 1.60
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	76.590, 76.590, 60.924, 90.00, 90.00, 90.00
R / Rfree (%)	19.644 / 21.61

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

Calcium	(Ca)	2 atoms
Bromine	(Br)	1 atom

The binding sites of Zinc atom in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger (pdb code 2y6d). 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: 2y6d:
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:Zn1267 b:10.1 occ:1.00 OD2 A:ASP170 1.9 10.1 1.0 NE2 A:HIS168 2.0 8.0 1.0 NE2 A:HIS183 2.1 11.7 1.0 ND1 A:HIS196 2.1 11.8 1.0 CG A:ASP170 2.9 13.1 1.0 CD2 A:HIS168 2.9 9.6 1.0 CE1 A:HIS196 3.0 9.7 1.0 CE1 A:HIS183 3.0 11.9 1.0 CE1 A:HIS168 3.1 10.6 1.0 CD2 A:HIS183 3.1 9.2 1.0 CG A:HIS196 3.1 9.3 1.0 OD1 A:ASP170 3.2 12.1 1.0 CB A:HIS196 3.5 9.2 1.0 CG A:HIS168 4.1 10.1 1.0 NE2 A:HIS196 4.1 9.9 1.0 ND1 A:HIS168 4.1 9.4 1.0 ND1 A:HIS183 4.2 12.3 1.0 O A:TYR172 4.2 14.8 1.0 CD2 A:HIS196 4.2 10.5 1.0 CG A:HIS183 4.2 9.7 1.0 CB A:ASP170 4.3 15.0 1.0 CE2 A:PHE185 4.3 16.7 1.0 CZ A:PHE185 4.4 18.3 1.0 O A:HOH2047 4.8 30.9 1.0 CZ A:PHE174 4.8 11.5 1.0 CE2 A:PHE174 4.8 11.1 1.0 O A:HOH2050 4.8 12.3 1.0 CB A:TYR172 4.9 17.3 1.0 CA A:HIS196 5.0 9.0 1.0 C A:TYR172 5.0 15.4 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:Zn1268 b:13.8 occ:1.00 NE2 A:HIS229 1.9 11.5 1.0 NE2 A:HIS219 2.0 10.6 1.0 NE2 A:HIS223 2.1 11.3 1.0 O17 A:TQJ1271 2.2 35.2 1.0 O21 A:TQJ1271 2.6 34.6 1.0 CD2 A:HIS229 2.8 14.4 1.0 CD2 A:HIS219 2.9 9.5 1.0 CE1 A:HIS223 3.0 13.2 1.0 CE1 A:HIS229 3.0 16.1 1.0 N13 A:TQJ1271 3.0 36.0 1.0 C16 A:TQJ1271 3.1 35.4 1.0 CE1 A:HIS219 3.1 10.3 1.0 CD2 A:HIS223 3.1 12.1 1.0 CG A:HIS229 4.0 15.7 1.0 O A:HOH2104 4.0 30.6 1.0 ND1 A:HIS229 4.1 16.2 1.0 CG A:HIS219 4.1 9.9 1.0 ND1 A:HIS219 4.1 9.7 1.0 ND1 A:HIS223 4.1 12.8 1.0 CG A:HIS223 4.2 10.5 1.0 O A:HOH2057 4.3 25.4 1.0 C10 A:TQJ1271 4.4 36.7 1.0 OE2 A:GLU220 4.4 23.2 1.0 N1 A:TQJ1271 4.7 39.1 1.0 C12 A:TQJ1271 4.7 36.9 1.0 CE A:MET237 4.8 12.6 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