Calcium in PDB 1zs0: Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer)

All present enzymatic activity of Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer):
3.4.24.34;

The structure of Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer), PDB code: 1zs0 was solved by G.Pochetti, E.Gavuzzo, C.Campestre, M.Agamennone, P.Tortorella, V.Consalvi, C.Gallina, O.Hiller, H.Tschesche, P.A.Tucker, F.Mazza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.062, 67.884, 70.517, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.5

The structure of Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer) (pdb code 1zs0). 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 Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer), PDB code: 1zs0:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer)


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 Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca996 b:9.6 occ:1.00 O A:ASP137 2.5 11.3 1.0 O A:GLY171 2.5 12.6 1.0 OD1 A:ASP173 2.5 12.7 1.0 O A:HOH1126 2.6 14.9 1.0 O A:GLY169 2.6 19.6 1.0 O A:HOH1127 2.6 14.9 1.0 CG A:ASP173 3.4 9.2 1.0 C A:ASP137 3.6 11.7 1.0 C A:GLY171 3.6 11.8 1.0 C A:GLY169 3.7 17.6 1.0 OD2 A:ASP173 3.8 9.7 1.0 C A:ILE170 3.8 13.0 1.0 N A:GLY171 4.0 12.1 1.0 O A:ILE170 4.0 10.3 1.0 N A:ASP173 4.1 9.2 1.0 CA A:ILE170 4.2 13.8 1.0 O A:GLY167 4.2 14.3 1.0 O A:ALA136 4.3 12.4 1.0 ND2 A:ASN139 4.3 15.8 1.0 N A:ILE170 4.3 15.9 1.0 CA A:GLY171 4.4 12.5 1.0 CA A:ASP137 4.4 11.4 1.0 N A:ILE138 4.5 9.3 1.0 CA A:ILE138 4.5 10.1 1.0 CB A:ASP173 4.6 9.7 1.0 N A:GLY169 4.6 17.8 1.0 N A:GLY172 4.6 11.6 1.0 C A:GLY172 4.6 10.4 1.0 CA A:GLY169 4.6 17.5 1.0 O A:HOH1043 4.7 38.9 1.0 N A:ASN139 4.7 9.2 1.0 CA A:GLY172 4.7 11.2 1.0 CA A:ASP173 4.7 9.9 1.0 CH2 A:TRP88 4.7 13.3 1.0 C A:GLN168 4.8 17.8 1.0 O A:GLN168 5.0 16.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the Complex Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer)


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 Between Mmp-8 and A Phosphonate Inhibitor (S-Enantiomer) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca997 b:7.8 occ:1.00 OE2 A:GLU180 2.3 10.1 1.0 O A:GLY155 2.3 11.3 1.0 O A:ILE159 2.4 7.8 1.0 O A:ASN157 2.4 9.9 1.0 OD1 A:ASP154 2.4 8.4 1.0 OD2 A:ASP177 2.5 8.4 1.0 CG A:ASP177 3.4 7.6 1.0 C A:ILE159 3.4 6.8 1.0 CD A:GLU180 3.5 9.2 1.0 C A:GLY155 3.5 11.0 1.0 C A:ASN157 3.6 9.1 1.0 CG A:ASP154 3.6 9.6 1.0 N A:ILE159 3.8 6.0 1.0 CB A:ASP177 3.8 7.7 1.0 N A:ASN157 3.9 11.0 1.0 N A:GLY155 4.0 10.8 1.0 C A:PRO156 4.0 12.4 1.0 CA A:ILE159 4.1 6.6 1.0 N A:ASP154 4.1 10.9 1.0 C A:ASP154 4.1 10.6 1.0 OE1 A:GLU180 4.2 9.2 1.0 OD2 A:ASP154 4.3 10.3 1.0 CA A:ASN157 4.3 10.4 1.0 O A:PRO156 4.3 13.0 1.0 C A:GLY158 4.3 9.5 1.0 N A:LEU160 4.3 7.2 1.0 OD1 A:ASP177 4.3 7.5 1.0 CA A:GLY155 4.4 11.4 1.0 CG A:GLU180 4.4 10.3 1.0 N A:PRO156 4.4 11.7 1.0 CA A:ASP154 4.5 9.8 1.0 CA A:PRO156 4.5 12.1 1.0 CA A:LEU160 4.5 7.6 1.0 CB A:ILE159 4.5 7.1 1.0 N A:GLY158 4.6 10.1 1.0 O A:ASP154 4.6 11.3 1.0 CB A:ASP154 4.7 10.9 1.0 CA A:GLY158 4.7 8.8 1.0 O A:GLY158 4.9 10.3 1.0 CD2 A:LEU160 5.0 9.2 1.0

G.Pochetti, E.Gavuzzo, C.Campestre, M.Agamennone, P.Tortorella, V.Consalvi, C.Gallina, O.Hiller, H.Tschesche, P.A.Tucker, F.Mazza. Structural Insight Into the Stereoselective Inhibition of Mmp-8 By Enantiomeric Sulfonamide Phosphonates. J.Med.Chem. V. 49 923 2006.
ISSN: ISSN 0022-2623
PubMed: 16451058
DOI: 10.1021/JM050787+