Chlorine in PDB 4ja1: Structure of MMP3 Complexed with A Platinum-Based Inhibitor

All present enzymatic activity of Structure of MMP3 Complexed with A Platinum-Based Inhibitor:
3.4.24.17;

The structure of Structure of MMP3 Complexed with A Platinum-Based Inhibitor, PDB code: 4ja1 was solved by B.D.Belviso, F.Arnesano, V.Calderone, R.Caliandro, G.Natile, D.Siliqi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.22 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.119, 77.615, 106.048, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.4

The structure of Structure of MMP3 Complexed with A Platinum-Based Inhibitor also contains other interesting chemical elements:

Platinum	(Pt)	3 atoms
Calcium	(Ca)	6 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the Structure of MMP3 Complexed with A Platinum-Based Inhibitor (pdb code 4ja1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of MMP3 Complexed with A Platinum-Based Inhibitor, PDB code: 4ja1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of MMP3 Complexed with A Platinum-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of MMP3 Complexed with A Platinum-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:34.9 occ:0.60 CE A:MET143 1.8 9.2 1.0 SD A:MET143 2.4 29.4 1.0 PT A:PT306 2.4 39.0 0.6 CG A:MET143 2.4 22.1 1.0 N A:ALA140 3.6 26.1 1.0 O A:GLY138 3.7 34.1 1.0 OE2 A:GLU139 3.8 45.2 1.0 NH1 A:ARG100 3.8 40.6 1.0 CB A:MET143 3.8 18.7 1.0 CD A:ARG100 3.9 32.5 1.0 CD A:GLU139 4.1 44.1 1.0 CA A:GLU139 4.1 31.8 1.0 CB A:ALA140 4.2 22.7 1.0 CB A:ARG100 4.3 20.6 1.0 OE1 A:GLU139 4.3 45.2 1.0 C A:GLU139 4.4 29.3 1.0 CZ A:ARG100 4.5 39.4 1.0 CA A:ALA140 4.5 23.9 1.0 NE A:ARG100 4.5 36.9 1.0 O A:ALA140 4.5 23.7 1.0 CG A:ARG100 4.6 25.9 1.0 CA A:MET143 4.6 18.2 1.0 C A:GLY138 4.8 33.5 1.0 CG2 A:VAL102 4.8 19.4 1.0 CG A:GLU139 4.8 38.4 1.0 C A:ALA140 4.9 22.1 1.0 O A:HOH443 5.0 30.8 1.0 N A:GLU139 5.0 32.8 1.0

Chlorine binding site 2 out of 4 in the Structure of MMP3 Complexed with A Platinum-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of MMP3 Complexed with A Platinum-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl309 b:9.6 occ:0.60 CE B:MET143 2.0 25.2 1.0 SD B:MET143 2.2 26.7 1.0 PT B:PT307 2.4 42.7 0.6 CG B:MET143 2.9 21.8 1.0 CG2 B:VAL102 3.8 20.9 1.0 NH1 B:ARG100 4.0 35.2 1.0 OE2 B:GLU139 4.0 38.4 1.0 CB B:MET143 4.1 19.5 1.0 OE1 B:GLU139 4.2 43.0 1.0 O B:HOH440 4.2 29.4 0.6 CD B:GLU139 4.4 39.7 1.0 CZ B:ARG100 4.5 35.0 1.0 CD B:ARG100 4.5 27.5 1.0 NE B:ARG100 4.8 33.1 1.0 O B:GLY138 4.9 34.5 1.0 CG1 B:VAL102 5.0 21.5 1.0

Chlorine binding site 3 out of 4 in the Structure of MMP3 Complexed with A Platinum-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of MMP3 Complexed with A Platinum-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl310 b:37.4 occ:0.60 PT B:PT308 1.7 36.5 0.6 ND1 B:HIS224 2.7 47.9 1.0 O B:HOH420 3.0 22.8 0.6 CE1 B:HIS224 3.2 49.2 1.0 CL B:CL311 3.4 23.4 0.6 O B:TYR223 3.6 38.9 1.0 CG B:HIS224 3.9 45.5 1.0 CD2 B:LEU222 4.0 44.4 1.0 CA B:HIS224 4.2 42.5 1.0 NE2 B:HIS224 4.3 49.1 1.0 C B:TYR223 4.5 38.5 1.0 CB B:HIS224 4.5 42.7 1.0 CD2 B:HIS224 4.7 47.5 1.0 N B:HIS224 4.7 39.8 1.0 CG B:LEU222 5.0 41.4 1.0

Chlorine binding site 4 out of 4 in the Structure of MMP3 Complexed with A Platinum-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of MMP3 Complexed with A Platinum-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl311 b:23.4 occ:0.60 PT B:PT308 1.7 36.5 0.6 O B:HOH420 2.7 22.8 0.6 ND1 B:HIS224 2.8 47.9 1.0 CB B:HIS224 3.3 42.7 1.0 CG B:HIS224 3.4 45.5 1.0 CL B:CL310 3.4 37.4 0.6 CA B:HIS224 3.6 42.5 1.0 CE1 B:HIS224 3.9 49.2 1.0 N B:LEU226 4.0 47.7 1.0 C B:HIS224 4.0 43.7 1.0 N B:SER225 4.0 45.2 1.0 CB B:LEU226 4.0 48.6 1.0 CA B:LEU226 4.5 48.4 1.0 CD2 B:HIS224 4.6 47.5 1.0 CD1 B:LEU226 4.6 48.6 1.0 CG B:LEU226 4.7 48.1 1.0 O B:HIS224 4.8 44.3 1.0 NE2 B:HIS224 4.8 49.1 1.0 N B:HIS224 4.9 39.8 1.0

B.D.Belviso, R.Caliandro, D.Siliqi, V.Calderone, F.Arnesano, G.Natile. Structure of Matrix Metalloproteinase-3 with A Platinum-Based Inhibitor. Chem.Commun.(Camb.) V. 49 5492 2013.
ISSN: ISSN 1359-7345
PubMed: 23660647
DOI: 10.1039/C3CC41278D