Calcium in PDB 5h8x: Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor)

All present enzymatic activity of Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor):
3.4.24.34;

The structure of Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor), PDB code: 5h8x was solved by G.Pochetti, R.Montanari, D.Capelli, P.Tortorella, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.67 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.910, 68.460, 68.530, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 21.7

The structure of Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor) (pdb code 5h8x). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor), PDB code: 5h8x:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:13.2 occ:1.00 O A:GLY171 2.3 10.4 1.0 O A:ASP137 2.3 10.7 1.0 O A:GLY169 2.3 15.7 1.0 O A:HOH416 2.4 16.3 1.0 O A:HOH456 2.5 14.3 1.0 OD1 A:ASP173 2.5 10.7 1.0 C A:ASP137 3.5 11.1 1.0 CG A:ASP173 3.5 10.7 1.0 C A:GLY171 3.5 9.2 1.0 C A:GLY169 3.5 14.8 1.0 C A:ILE170 3.9 13.1 1.0 OD2 A:ASP173 3.9 10.4 1.0 N A:GLY171 4.0 10.5 1.0 O A:ILE170 4.1 11.3 1.0 N A:ASP173 4.2 8.0 1.0 O A:ALA136 4.2 14.3 1.0 ND2 A:ASN139 4.2 18.5 1.0 CA A:GLY171 4.3 10.9 1.0 CA A:ILE170 4.3 14.0 1.0 CA A:ASP137 4.3 11.2 1.0 N A:ILE170 4.4 12.2 1.0 N A:ILE138 4.4 9.6 1.0 O A:GLY167 4.4 13.8 1.0 N A:GLY172 4.5 8.9 1.0 CA A:ILE138 4.5 9.1 1.0 CA A:GLY169 4.5 16.7 1.0 N A:GLY169 4.6 17.1 1.0 CA A:GLY172 4.6 10.3 1.0 CB A:ASP173 4.6 9.2 1.0 C A:GLY172 4.7 8.1 1.0 N A:ASN139 4.7 9.0 1.0 O A:HOH547 4.8 31.6 1.0 CA A:ASP173 4.8 8.1 1.0 CH2 A:TRP88 4.9 12.0 1.0 O A:HOH435 4.9 18.9 1.0 C A:GLN168 4.9 13.3 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Complex Mmp-8/BF471 (Catechol Inhibitor) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:7.4 occ:1.00 O A:GLY155 2.2 9.2 1.0 OE2 A:GLU180 2.3 9.3 1.0 O A:ILE159 2.3 8.6 1.0 O A:ASN157 2.3 10.0 1.0 OD2 A:ASP177 2.3 7.3 1.0 OD1 A:ASP154 2.4 7.4 1.0 CG A:ASP177 3.3 8.4 1.0 C A:ILE159 3.4 9.5 1.0 C A:GLY155 3.5 8.7 1.0 C A:ASN157 3.5 10.1 1.0 CG A:ASP154 3.5 8.5 1.0 CD A:GLU180 3.5 9.9 1.0 N A:ILE159 3.9 8.7 1.0 N A:ASN157 3.9 9.9 1.0 CB A:ASP177 3.9 6.5 1.0 N A:GLY155 4.0 9.5 1.0 C A:PRO156 4.1 9.1 1.0 OD2 A:ASP154 4.1 9.1 1.0 CA A:ILE159 4.2 8.9 1.0 CA A:ASN157 4.2 9.7 1.0 OE1 A:GLU180 4.3 11.5 1.0 C A:ASP154 4.3 9.2 1.0 C A:GLY158 4.3 8.8 1.0 N A:ASP154 4.3 7.8 1.0 OD1 A:ASP177 4.3 8.1 1.0 CA A:GLY155 4.3 9.9 1.0 N A:PRO156 4.4 9.4 1.0 N A:LEU160 4.4 8.9 1.0 CA A:PRO156 4.5 10.3 1.0 O A:PRO156 4.5 10.4 1.0 N A:GLY158 4.5 9.3 1.0 CG A:GLU180 4.5 7.7 1.0 CA A:LEU160 4.6 7.8 1.0 CB A:ILE159 4.6 10.4 1.0 CA A:GLY158 4.6 7.8 1.0 CA A:ASP154 4.6 8.3 1.0 CB A:ASP154 4.7 8.1 1.0 O A:ASP154 4.7 9.3 1.0 O A:GLY158 4.9 9.5 1.0 CD2 A:LEU160 4.9 8.3 1.0

M.Tauro, A.Laghezza, F.Loiodice, L.Piemontese, A.Caradonna, D.Capelli, R.Montanari, G.Pochetti, A.Di Pizio, M.Agamennone, C.Campestre, P.Tortorella. Catechol-Based Matrix Metalloproteinase Inhibitors with Additional Antioxidative Activity. J Enzyme Inhib Med Chem V. 31 25 2016.
ISSN: ESSN 1475-6374
PubMed: 27556138
DOI: 10.1080/14756366.2016.1217853