Chlorine in PDB 456c: Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether Sulphone Based Hydroxamic Acid

The structure of Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether Sulphone Based Hydroxamic Acid, PDB code: 456c 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 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	134.004, 35.622, 94.875, 90.00, 131.19, 90.00
R / Rfree (%)	21.6 / 33.8

The structure of Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether 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 Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether Sulphone Based Hydroxamic Acid (pdb code 456c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether Sulphone Based Hydroxamic Acid, PDB code: 456c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether 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 Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether Sulphone Based Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:8.7 occ:1.00 CL28 A:CBP1 0.0 8.7 1.0 C25 A:CBP1 1.7 11.4 1.0 C26 A:CBP1 2.7 10.0 1.0 C24 A:CBP1 2.7 10.3 1.0 H261 A:CBP1 2.8 0.0 1.0 H241 A:CBP1 2.9 0.0 1.0 H1 A:HOH29 3.1 0.0 1.0 H A:THR245 3.2 0.0 1.0 O A:THR245 3.6 11.7 1.0 CB A:THR245 3.9 13.5 1.0 O A:HOH29 3.9 11.4 1.0 N A:THR245 3.9 6.3 1.0 H2 A:HOH29 3.9 0.0 1.0 C27 A:CBP1 3.9 9.9 1.0 C23 A:CBP1 4.0 8.2 1.0 HG1 A:THR245 4.0 0.0 1.0 CA A:THR245 4.3 6.7 1.0 C A:THR245 4.3 6.4 1.0 OG1 A:THR245 4.3 11.2 1.0 O A:ALA238 4.4 20.2 1.0 O A:LEU239 4.4 11.9 1.0 CA A:LEU239 4.4 27.4 1.0 CD1 A:LEU239 4.4 3.8 1.0 C22 A:CBP1 4.5 8.0 1.0 O A:ILE243 4.5 10.0 1.0 H271 A:CBP1 4.8 0.0 1.0 C A:LEU239 4.8 28.0 1.0 H231 A:CBP1 4.8 0.0 1.0 C A:TYR244 4.9 13.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether 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 Crystal Structure of Collagenase-3 (Mmp-13) Complexed to A Diphenyl- Ether Sulphone Based Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:15.0 occ:1.00 CL28 B:CBP1 0.0 15.0 1.0 C25 B:CBP1 1.7 15.2 1.0 C24 B:CBP1 2.7 15.9 1.0 C26 B:CBP1 2.7 16.8 1.0 H261 B:CBP1 2.9 0.0 1.0 H241 B:CBP1 2.9 0.0 1.0 H1 B:HOH299 2.9 0.0 1.0 H B:THR245 3.4 0.0 1.0 H2 B:HOH281 3.5 0.0 1.0 O B:HOH281 3.6 2.0 1.0 O B:THR245 3.6 9.6 1.0 O B:HOH299 3.8 23.5 1.0 C23 B:CBP1 4.0 16.5 1.0 C27 B:CBP1 4.0 11.7 1.0 H1 B:HOH281 4.0 0.0 1.0 H2 B:HOH299 4.0 0.0 1.0 N B:THR245 4.2 7.6 1.0 CB B:THR245 4.2 10.1 1.0 C B:THR245 4.3 9.2 1.0 O B:ILE243 4.3 18.9 1.0 O B:ALA238 4.4 4.7 1.0 CA B:LEU239 4.4 2.5 1.0 CA B:THR245 4.5 9.3 1.0 CG2 B:THR245 4.5 9.4 1.0 C22 B:CBP1 4.5 13.4 1.0 CD1 B:LEU239 4.6 8.5 1.0 O B:LEU239 4.8 12.8 1.0 H271 B:CBP1 4.8 0.0 1.0 H231 B:CBP1 4.8 0.0 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