Chlorine in PDB 7xjo: Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor:
3.4.24.24;

The structure of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor, PDB code: 7xjo was solved by M.Kamitani, M.Mima, T.Takeuchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.10 / 2.00
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	128.977, 128.977, 91.027, 90, 90, 120
R / Rfree (%)	19.9 / 24.3

The structure of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Calcium	(Ca)	7 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor (pdb code 7xjo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor, PDB code: 7xjo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:9.8 occ:1.00 CA A:CA207 2.7 26.4 1.0 O A:HOH428 3.2 16.6 1.0 N B:ARG67 3.3 13.8 1.0 N A:ARG67 3.4 8.8 1.0 O A:ARG67 3.5 8.8 1.0 O B:ARG67 3.6 10.8 1.0 CA B:GLY66 3.7 15.1 1.0 CA A:GLY66 3.8 9.7 1.0 CB A:HIS70 3.9 8.3 1.0 C B:GLY66 4.0 14.8 1.0 O A:GLU69 4.1 8.6 1.0 C A:GLY66 4.1 9.1 1.0 CB B:HIS70 4.1 10.7 1.0 CA A:HIS70 4.2 9.0 1.0 O B:GLU69 4.2 10.6 1.0 CA B:ARG67 4.4 14.4 1.0 CA A:ARG67 4.4 9.2 1.0 C A:ARG67 4.4 9.3 1.0 C B:ARG67 4.5 13.2 1.0 CA B:HIS70 4.5 10.9 1.0 CB A:ARG67 4.6 9.8 1.0 CB B:ARG67 4.6 17.4 1.0 C A:GLU69 4.9 9.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl206 b:14.4 occ:1.00 O B:LYS79 2.5 17.7 1.0 O B:ASP77 2.7 13.2 1.0 O B:ASP80 2.8 17.3 1.0 CG B:ASP77 3.3 14.3 1.0 OD1 B:ASP77 3.3 15.6 1.0 C B:ASP80 3.3 18.0 1.0 O B:GLY78 3.3 12.1 1.0 OD2 B:ASP77 3.3 15.8 1.0 C B:LYS79 3.4 18.5 1.0 C B:ASP77 3.6 13.3 1.0 C B:GLY78 3.7 13.0 1.0 CB B:ASP77 3.9 13.8 1.0 N B:GLY81 3.9 17.0 1.0 CA B:CA203 4.1 13.0 1.0 N B:ASP80 4.1 17.7 1.0 N B:LYS79 4.1 14.7 1.0 CA B:ASP80 4.1 18.2 1.0 CA B:GLY81 4.2 16.4 1.0 O B:HOH365 4.2 23.3 1.0 N B:GLY78 4.3 13.1 1.0 CA B:ASP77 4.4 13.4 1.0 CA B:GLY78 4.4 12.9 1.0 CA B:LYS79 4.4 17.5 1.0 CB B:ASP80 4.6 18.7 1.0 N B:LEU82 5.0 16.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl207 b:27.1 occ:1.00 CB B:TRP68 3.6 13.9 1.0 N B:GLU69 3.7 12.5 1.0 CB A:TRP68 3.7 9.6 1.0 N A:GLU69 3.8 9.5 1.0 CB B:GLU69 3.8 13.0 1.0 CB A:GLU69 4.1 9.9 1.0 CA B:GLU69 4.4 12.0 1.0 CG B:TRP68 4.4 15.2 1.0 CA A:GLU69 4.6 9.4 1.0 CG A:TRP68 4.6 10.0 1.0 C B:TRP68 4.7 13.1 1.0 CA B:TRP68 4.7 13.0 1.0 C A:TRP68 4.8 9.3 1.0 CA A:TRP68 4.8 9.4 1.0 O B:GLU69 4.9 10.6 1.0

T.Takeuchi, M.Hayashi, T.Tamita, Y.Nomura, N.Kojima, A.Mitani, T.Takeda, K.Hitaka, Y.Kato, M.Kamitani, M.Mima, H.Toki, M.Ohkubo, A.Nozoe, H.Kakinuma. Discovery of Aryloxyphenyl-Heptapeptide Hybrids As Potent and Selective Matrix Metalloproteinase-2 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis. J.Med.Chem. V. 65 8493 2022.
ISSN: ISSN 0022-2623
PubMed: 35687819
DOI: 10.1021/ACS.JMEDCHEM.2C00613