Calcium in PDB 1bzs: Crystal Structure of MMP8 Complexed with HMR2909

All present enzymatic activity of Crystal Structure of MMP8 Complexed with HMR2909:
3.4.24.34;

The structure of Crystal Structure of MMP8 Complexed with HMR2909, PDB code: 1bzs was solved by H.Schreuder, V.Brachvogel, P.Loenze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.100, 68.900, 70.500, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / n/a

The structure of Crystal Structure of MMP8 Complexed with HMR2909 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of MMP8 Complexed with HMR2909 (pdb code 1bzs). 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 MMP8 Complexed with HMR2909, PDB code: 1bzs:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of MMP8 Complexed with HMR2909


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 MMP8 Complexed with HMR2909 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca996 b:6.9 occ:1.00 O A:HOH1050 2.2 10.2 1.0 O A:GLY169 2.2 8.7 1.0 O A:HOH1042 2.3 12.8 1.0 O A:ASP137 2.3 8.4 1.0 O A:GLY171 2.3 6.4 1.0 OD1 A:ASP173 2.5 6.2 1.0 C A:GLY169 3.4 10.6 1.0 C A:ASP137 3.5 9.1 1.0 CG A:ASP173 3.5 11.6 1.0 C A:GLY171 3.5 7.8 1.0 OD2 A:ASP173 3.9 6.7 1.0 C A:ILE170 3.9 9.6 1.0 N A:GLY171 4.0 8.8 1.0 O A:ILE170 4.1 7.9 1.0 CA A:GLY171 4.2 8.2 1.0 N A:ASP173 4.3 4.1 1.0 O A:GLY167 4.3 9.3 1.0 O A:ALA136 4.3 9.5 1.0 CA A:ASP137 4.3 9.9 1.0 N A:ILE170 4.3 9.2 1.0 CA A:GLY169 4.3 11.1 1.0 CA A:ILE170 4.4 10.3 1.0 N A:ILE138 4.4 7.2 1.0 N A:GLY169 4.4 10.7 1.0 CA A:ILE138 4.5 7.9 1.0 N A:GLY172 4.6 6.6 1.0 ND2 A:ASN139 4.7 10.9 1.0 O A:HOH1009 4.7 11.6 1.0 CH2 A:TRP88 4.7 11.6 1.0 CB A:ASP173 4.7 5.7 1.0 CA A:GLY172 4.8 6.4 1.0 N A:ASN139 4.8 6.6 1.0 O A:HOH1200 4.8 45.3 1.0 C A:GLN168 4.8 11.0 1.0 C A:GLY172 4.8 5.7 1.0 O A:HOH1126 4.8 43.2 1.0 CA A:ASP173 4.9 5.4 1.0 O A:GLN168 4.9 9.8 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of MMP8 Complexed with HMR2909


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 MMP8 Complexed with HMR2909 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca997 b:5.2 occ:1.00 O A:ILE159 2.2 6.3 1.0 O A:ASN157 2.3 7.3 1.0 OE2 A:GLU180 2.3 7.0 1.0 O A:GLY155 2.3 8.8 1.0 OD1 A:ASP154 2.4 4.8 1.0 OD2 A:ASP177 2.5 6.2 1.0 C A:ILE159 3.4 7.7 1.0 CG A:ASP177 3.4 8.8 1.0 C A:ASN157 3.4 9.3 1.0 CD A:GLU180 3.5 7.4 1.0 C A:GLY155 3.6 9.4 1.0 CG A:ASP154 3.6 9.3 1.0 N A:ILE159 3.9 7.5 1.0 N A:ASN157 3.9 10.1 1.0 CB A:ASP177 4.0 9.5 1.0 C A:PRO156 4.1 11.4 1.0 N A:GLY155 4.1 9.2 1.0 C A:GLY158 4.1 7.8 1.0 CA A:ILE159 4.2 7.7 1.0 CA A:ASN157 4.2 9.3 1.0 OD2 A:ASP154 4.2 7.0 1.0 OE1 A:GLU180 4.2 5.6 1.0 C A:ASP154 4.3 9.2 1.0 OD1 A:ASP177 4.3 4.7 1.0 N A:LEU160 4.4 6.0 1.0 O A:PRO156 4.4 8.9 1.0 N A:ASP154 4.4 7.3 1.0 CA A:GLY155 4.4 9.2 1.0 N A:GLY158 4.4 7.0 1.0 N A:PRO156 4.5 9.9 1.0 CA A:PRO156 4.5 10.9 1.0 CA A:LEU160 4.5 6.5 1.0 CG A:GLU180 4.5 7.7 1.0 O A:GLY158 4.5 6.6 1.0 CA A:GLY158 4.5 8.0 1.0 CA A:ASP154 4.7 9.0 1.0 O A:ASP154 4.7 9.6 1.0 CB A:ASP154 4.7 9.5 1.0 CB A:ILE159 4.8 11.3 1.0

H.Matter, W.Schwab, D.Barbier, G.Billen, B.Haase, B.Neises, M.Schudok, W.Thorwart, H.Schreuder, V.Brachvogel, P.Lonze, K.U.Weithmann. Quantitative Structure-Activity Relationship of Human Neutrophil Collagenase (Mmp-8) Inhibitors Using Comparative Molecular Field Analysis and X-Ray Structure Analysis. J.Med.Chem. V. 42 1908 1999.
ISSN: ISSN 0022-2623
PubMed: 10354399
DOI: 10.1021/JM980631S