Zinc in PDB 1jh1: Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor

All present enzymatic activity of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor:
3.4.24.34;

The structure of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor, PDB code: 1jh1 was solved by J.Schroder, A.Henke, H.Wenzel, H.Brandstetter, H.G.Stammler, A.Stammler, W.D.Pfeiffer, H.Tschesche, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.990, 69.380, 72.090, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 26.4

The structure of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Zinc atom in the Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor (pdb code 1jh1). 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 Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor, PDB code: 1jh1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor


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 Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn998 b:8.2 occ:1.00 OD2 A:ASP149 2.2 12.6 1.0 NE2 A:HIS147 2.2 4.6 1.0 ND1 A:HIS175 2.3 1.6 1.0 NE2 A:HIS162 2.5 8.8 1.0 CD2 A:HIS147 2.9 5.0 1.0 CE1 A:HIS162 2.9 9.0 1.0 CG A:ASP149 3.1 13.4 1.0 CE1 A:HIS175 3.2 2.0 1.0 CG A:HIS175 3.3 2.6 1.0 OD1 A:ASP149 3.3 12.7 1.0 CE1 A:HIS147 3.3 6.8 1.0 CB A:HIS175 3.6 3.3 1.0 CD2 A:HIS162 3.7 8.5 1.0 CG A:HIS147 4.1 6.2 1.0 ND1 A:HIS162 4.1 8.5 1.0 ND1 A:HIS147 4.3 8.2 1.0 CE1 A:PHE164 4.3 11.8 1.0 CZ A:PHE164 4.3 12.3 1.0 NE2 A:HIS175 4.4 2.1 1.0 O A:SER151 4.4 12.2 1.0 CD2 A:HIS175 4.4 2.7 1.0 CB A:ASP149 4.4 13.2 1.0 CG A:HIS162 4.5 8.2 1.0 CZ A:PHE153 4.8 12.4 1.0 CE2 A:PHE153 5.0 12.2 1.0 CA A:HIS175 5.0 4.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor


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 Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn999 b:8.8 occ:1.00 NE2 A:HIS207 2.2 9.6 1.0 NE2 A:HIS197 2.2 0.0 1.0 NE2 A:HIS201 2.3 2.2 1.0 N3 A:JST1000 2.5 26.9 1.0 CE1 A:HIS207 2.9 9.5 1.0 CD2 A:HIS197 3.0 0.0 1.0 CD2 A:HIS201 3.1 1.7 1.0 C9 A:JST1000 3.2 28.1 1.0 CD2 A:HIS207 3.2 9.0 1.0 CE1 A:HIS201 3.3 3.7 1.0 CE1 A:HIS197 3.3 0.4 1.0 C11 A:JST1000 3.5 27.8 1.0 C10 A:JST1000 3.5 24.6 1.0 N2 A:JST1000 3.7 30.7 1.0 ND1 A:HIS207 4.1 8.5 1.0 CG A:HIS197 4.2 0.0 1.0 CG A:HIS207 4.2 7.5 1.0 CG A:HIS201 4.3 2.2 1.0 ND1 A:HIS197 4.3 1.6 1.0 ND1 A:HIS201 4.4 3.3 1.0 S1 A:JST1000 4.4 28.8 1.0 OE1 A:GLU198 4.6 9.8 1.0 C12 A:JST1000 4.7 27.4 1.0 O A:HOH13 4.8 8.6 1.0 OE2 A:GLU198 4.8 9.1 1.0

J.Schroder, A.Henke, H.Wenzel, H.Brandstetter, H.G.Stammler, A.Stammler, W.D.Pfeiffer, H.Tschesche. Structure-Based Design and Synthesis of Potent Matrix Metalloproteinase Inhibitors Derived From A 6H-1,3,4-Thiadiazine Scaffold. J.Med.Chem. V. 44 3231 2001.
ISSN: ISSN 0022-2623
PubMed: 11563922
DOI: 10.1021/JM010887P