Calcium 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:

Zinc	(Zn)	2 atoms
Bromine	(Br)	1 atom

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where determined in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger, PDB code: 2y6d:
Jump to Calcium binding site number: 1; 2;

Calcium 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 Calcium with other atoms in the Ca 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:Ca1265 b:9.9 occ:1.00 OE2 A:GLU201 2.2 11.9 1.0 OD2 A:ASP198 2.3 9.8 1.0 O A:THR180 2.3 14.3 1.0 O A:GLY176 2.3 14.0 1.0 O A:GLY178 2.4 15.5 1.0 OD1 A:ASP175 2.5 15.7 1.0 CG A:ASP198 3.3 8.1 1.0 CD A:GLU201 3.4 13.3 1.0 C A:THR180 3.5 14.6 1.0 C A:GLY178 3.5 16.1 1.0 C A:GLY176 3.6 14.1 1.0 CG A:ASP175 3.7 17.4 1.0 N A:GLY178 3.9 14.3 1.0 CB A:ASP198 4.0 8.0 1.0 N A:THR180 4.0 16.2 1.0 OE1 A:GLU201 4.1 11.3 1.0 N A:GLY176 4.1 14.8 1.0 C A:PRO177 4.1 14.3 1.0 OG1 A:THR180 4.2 18.1 1.0 OD1 A:ASP198 4.2 8.1 1.0 CA A:THR180 4.3 15.6 1.0 CA A:GLY178 4.3 15.3 1.0 C A:ASN179 4.3 16.8 1.0 O A:HOH2056 4.3 47.3 1.0 N A:ASP175 4.3 15.1 1.0 OD2 A:ASP175 4.4 20.7 1.0 C A:ASP175 4.4 15.5 1.0 N A:PRO177 4.5 14.2 1.0 CA A:GLY176 4.5 14.5 1.0 N A:LEU181 4.5 13.2 1.0 CG A:GLU201 4.5 12.4 1.0 CA A:PRO177 4.5 14.2 1.0 N A:ASN179 4.6 16.6 1.0 CA A:LEU181 4.6 12.6 1.0 O A:PRO177 4.7 14.4 1.0 O A:ASN179 4.7 16.7 1.0 CA A:ASP175 4.7 15.7 1.0 CD2 A:LEU181 4.8 15.5 1.0 CA A:ASN179 4.8 17.5 1.0 CB A:ASN179 4.8 18.1 1.0 CB A:ASP175 4.8 16.4 1.0 CB A:THR180 4.9 15.9 1.0 O A:ASP175 5.0 16.0 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca1266 b:9.9 occ:1.00 O A:GLY192 2.3 10.2 1.0 O A:GLY190 2.3 13.3 1.0 O A:HOH2061 2.3 10.2 1.0 O A:ASP158 2.3 11.7 1.0 O A:HOH2043 2.4 12.3 1.0 OD1 A:ASP194 2.5 11.8 1.0 CG A:ASP194 3.4 10.9 1.0 C A:GLY192 3.5 10.4 1.0 C A:ASP158 3.5 12.0 1.0 C A:GLY190 3.5 13.0 1.0 OD2 A:ASP194 3.7 12.7 1.0 C A:LEU191 3.9 11.8 1.0 N A:GLY192 3.9 11.4 1.0 O A:HOH2070 4.0 23.1 1.0 O A:LEU191 4.1 11.3 1.0 O A:ALA157 4.2 14.4 1.0 N A:ASP194 4.2 10.4 1.0 CA A:GLY192 4.3 10.8 1.0 CA A:ASP158 4.3 12.6 1.0 O A:GLY188 4.3 12.3 1.0 CA A:LEU191 4.4 12.4 1.0 N A:LEU191 4.4 12.7 1.0 CA A:GLY190 4.4 13.1 1.0 N A:GLY190 4.4 13.4 1.0 N A:GLY193 4.4 9.9 1.0 N A:ILE159 4.5 11.1 1.0 CA A:GLY193 4.6 10.2 1.0 C A:GLY193 4.6 10.5 1.0 CB A:ASP194 4.7 10.6 1.0 N A:MET160 4.7 11.4 1.0 O A:HOH2066 4.7 31.9 1.0 CA A:ILE159 4.7 11.1 1.0 CG A:MET160 4.7 11.9 1.0 C A:THR189 4.7 13.3 1.0 CH2 A:TRP109 4.8 10.4 1.0 CA A:ASP194 4.9 10.5 1.0 O A:THR189 5.0 13.9 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