Zinc 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:

Calcium

(Ca)

2 atoms

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

Zinc 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 Zinc with other atoms in the Zn 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:Zn998 b:10.3 occ:1.00 OD2 A:ASP149 2.0 9.3 1.0 NE2 A:HIS162 2.1 11.0 1.0 NE2 A:HIS147 2.1 8.4 1.0 ND1 A:HIS175 2.1 9.9 1.0 CD2 A:HIS147 2.9 8.1 1.0 CE1 A:HIS162 2.9 10.6 1.0 CG A:ASP149 2.9 12.4 1.0 CE1 A:HIS175 3.1 8.6 1.0 CG A:HIS175 3.1 9.3 1.0 CD2 A:HIS162 3.2 9.7 1.0 CE1 A:HIS147 3.2 7.4 1.0 OD1 A:ASP149 3.2 12.1 1.0 CB A:HIS175 3.5 8.1 1.0 ND1 A:HIS162 4.1 9.4 1.0 CG A:HIS147 4.1 8.9 1.0 O A:SER151 4.1 10.2 1.0 NE2 A:HIS175 4.2 8.9 1.0 ND1 A:HIS147 4.2 9.2 1.0 CG A:HIS162 4.2 10.6 1.0 CD2 A:HIS175 4.3 9.7 1.0 CB A:ASP149 4.3 12.9 1.0 CE1 A:PHE164 4.3 10.5 1.0 CZ A:PHE153 4.5 7.8 1.0 CZ A:PHE164 4.5 12.2 1.0 CE2 A:PHE153 4.6 7.7 1.0 O A:HOH1025 4.8 12.7 1.0 CD2 A:TYR143 4.9 8.1 1.0 CA A:HIS175 4.9 7.3 1.0 O A:HOH1013 5.0 12.9 1.0 CB A:SER151 5.0 10.8 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn999 b:11.2 occ:1.00 O6 A:EIN994 1.9 15.3 1.0 NE2 A:HIS197 2.1 7.7 1.0 NE2 A:HIS201 2.1 7.8 1.0 NE2 A:HIS207 2.2 17.9 1.0 CD2 A:HIS207 3.0 19.1 1.0 P1 A:EIN994 3.0 14.7 1.0 CE1 A:HIS197 3.0 7.5 1.0 CE1 A:HIS201 3.1 10.6 1.0 CD2 A:HIS197 3.1 8.4 1.0 CD2 A:HIS201 3.1 8.7 1.0 CE1 A:HIS207 3.2 18.3 1.0 O5 A:EIN994 3.2 16.8 1.0 O4 A:EIN994 3.3 17.5 1.0 O A:HOH1070 3.9 18.7 1.0 ND1 A:HIS197 4.1 7.2 1.0 ND1 A:HIS201 4.2 11.1 1.0 CG A:HIS197 4.2 7.2 1.0 OE2 A:GLU198 4.2 11.2 1.0 CG A:HIS207 4.2 18.6 1.0 CG A:HIS201 4.2 9.1 1.0 ND1 A:HIS207 4.3 18.9 1.0 O A:HOH1148 4.4 18.7 1.0 CE A:MET215 4.5 10.3 1.0 C9 A:EIN994 4.6 17.1 1.0 C8 A:EIN994 4.6 16.7 1.0 C10 A:EIN994 4.6 17.6 1.0 N1 A:EIN994 4.9 17.1 1.0 C4 A:EIN994 4.9 18.0 1.0 C7 A:EIN994 4.9 15.7 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+