Chlorine in PDB 830c: Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid

The structure of Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid, PDB code: 830c was solved by B.Lovejoy, A.Welch, S.Carr, C.Luong, C.Broka, R.T.Hendricks, J.Campbell, K.Walker, R.Martin, H.Van Wart, M.F.Browner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.00 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.072, 36.098, 96.368, 90.00, 131.06, 90.00
R / Rfree (%)	20.8 / 26.6

The structure of Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid (pdb code 830c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid, PDB code: 830c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:15.8 occ:1.00 CL2 A:RS11 0.0 15.8 1.0 C2 A:RS11 1.7 12.0 1.0 C3 A:RS11 2.6 11.9 1.0 C1 A:RS11 2.7 11.5 1.0 H2 A:HOH349 2.7 0.0 1.0 H3 A:RS11 2.8 0.0 1.0 H1 A:RS11 2.9 0.0 1.0 H2 A:HOH291 2.9 0.0 1.0 H1 A:HOH370 3.0 0.0 1.0 H2 A:HOH370 3.3 0.0 1.0 O A:HOH334 3.4 25.4 1.0 O A:HOH291 3.5 12.9 1.0 H A:THR245 3.6 0.0 1.0 O A:HOH370 3.6 14.4 1.0 O A:HOH349 3.6 25.3 1.0 O A:THR245 3.9 16.3 1.0 C4 A:RS11 3.9 10.9 1.0 C6 A:RS11 3.9 10.9 1.0 H1 A:HOH334 3.9 0.0 1.0 H1 A:HOH349 4.0 0.0 1.0 CB A:THR245 4.1 18.3 1.0 H2 A:HOH334 4.1 0.0 1.0 O A:ALA238 4.2 8.4 1.0 N A:THR245 4.2 10.4 1.0 CA A:LEU239 4.2 9.6 1.0 CD1 A:LEU239 4.3 12.8 1.0 H1 A:HOH291 4.3 0.0 1.0 HG1 A:THR245 4.3 0.0 1.0 O A:ILE243 4.4 12.2 1.0 O A:LEU239 4.4 10.7 1.0 C5 A:RS11 4.4 10.8 1.0 CA A:THR245 4.6 11.8 1.0 C A:THR245 4.7 11.4 1.0 C A:LEU239 4.7 9.2 1.0 OG1 A:THR245 4.8 20.0 1.0 H6 A:RS11 4.8 0.0 1.0 H4 A:RS11 4.8 0.0 1.0 C A:ALA238 4.9 10.3 1.0 N A:LEU239 4.9 10.0 1.0

Chlorine binding site 2 out of 2 in the Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Collagenase-3 (Mmp-13) Complexed to A Sulphone-Based Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:18.9 occ:1.00 CL2 B:RS11 0.0 18.9 1.0 C2 B:RS11 1.7 15.0 1.0 C1 B:RS11 2.7 14.3 1.0 C3 B:RS11 2.7 14.3 1.0 H1 B:HOH407 2.7 0.0 1.0 H3 B:RS11 2.9 0.0 1.0 H1 B:RS11 2.9 0.0 1.0 H2 B:HOH286 3.1 0.0 1.0 H1 B:HOH296 3.1 0.0 1.0 H1 B:HOH286 3.3 0.0 1.0 H2 B:HOH345 3.4 0.0 1.0 O B:HOH296 3.4 13.0 1.0 H B:THR245 3.4 0.0 1.0 O B:HOH286 3.6 10.4 1.0 O B:HOH407 3.7 27.2 1.0 H1 B:HOH420 3.8 0.0 1.0 H2 B:HOH407 3.8 0.0 1.0 H1 B:HOH345 3.8 0.0 1.0 O B:THR245 3.9 14.9 1.0 C6 B:RS11 4.0 13.1 1.0 C4 B:RS11 4.0 12.3 1.0 CB B:THR245 4.1 16.9 1.0 O B:HOH345 4.1 18.7 1.0 N B:THR245 4.1 12.5 1.0 O B:ILE243 4.2 20.0 1.0 H2 B:HOH296 4.3 0.0 1.0 O B:HOH420 4.4 29.3 1.0 O B:ALA238 4.4 11.6 1.0 C5 B:RS11 4.5 12.5 1.0 HG1 B:THR245 4.5 0.0 1.0 CA B:THR245 4.5 13.7 1.0 CA B:LEU239 4.5 10.6 1.0 CD1 B:LEU239 4.6 11.5 1.0 C B:THR245 4.6 12.9 1.0 O B:LEU239 4.8 9.4 1.0 OG1 B:THR245 4.8 19.9 1.0 H6 B:RS11 4.8 0.0 1.0 H4 B:RS11 4.9 0.0 1.0 CG2 B:THR245 4.9 20.2 1.0

B.Lovejoy, A.R.Welch, S.Carr, C.Luong, C.Broka, R.T.Hendricks, J.A.Campbell, K.A.Walker, R.Martin, H.Van Wart, M.F.Browner. Crystal Structures of Mmp-1 and -13 Reveal the Structural Basis For Selectivity of Collagenase Inhibitors. Nat.Struct.Biol. V. 6 217 1999.
ISSN: ISSN 1072-8368
PubMed: 10074939
DOI: 10.1038/6657