Zinc in PDB 2j83: Ulilysin Metalloprotease in Complex with Batimastat.

The structure of Ulilysin Metalloprotease in Complex with Batimastat., PDB code: 2j83 was solved by R.Garcia-Castellanos, C.Tallant, A.Marrero, M.Sola, U.Baumann, F.X.Gomis-Ruth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.850, 60.730, 168.940, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 21.1

The structure of Ulilysin Metalloprotease in Complex with Batimastat. also contains other interesting chemical elements:

Calcium

(Ca)

5 atoms

The binding sites of Zinc atom in the Ulilysin Metalloprotease in Complex with Batimastat. (pdb code 2j83). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Ulilysin Metalloprotease in Complex with Batimastat., PDB code: 2j83:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Ulilysin Metalloprotease in Complex with Batimastat.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Ulilysin Metalloprotease in Complex with Batimastat. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn999 b:11.7 occ:1.00 NE2 A:HIS238 2.1 12.7 1.0 NE2 A:HIS228 2.1 16.0 1.0 NE2 A:HIS232 2.2 13.9 1.0 O1 A:BAT996 2.2 13.6 1.0 O2 A:BAT996 2.3 14.9 1.0 C2 A:BAT996 2.9 14.2 1.0 N1 A:BAT996 3.0 13.0 1.0 CD2 A:HIS238 3.0 14.7 1.0 CD2 A:HIS232 3.0 13.9 1.0 CD2 A:HIS228 3.0 15.1 1.0 CE1 A:HIS238 3.1 15.2 1.0 CE1 A:HIS228 3.2 16.2 1.0 CE1 A:HIS232 3.3 14.2 1.0 CE1 A:TYR292 4.1 16.0 1.0 CG A:HIS238 4.2 14.3 1.0 ND1 A:HIS238 4.2 14.1 1.0 CG A:HIS228 4.2 15.3 1.0 OH A:TYR292 4.2 15.8 1.0 ND1 A:HIS228 4.2 14.6 1.0 CG A:HIS232 4.2 13.9 1.0 O A:HOH2220 4.2 16.8 1.0 ND1 A:HIS232 4.3 14.2 1.0 OE1 A:GLU229 4.4 15.9 1.0 C1 A:BAT996 4.4 15.3 1.0 CZ A:TYR292 4.7 15.5 1.0 C9 A:BAT996 4.7 13.4 1.0 OE2 A:GLU229 4.7 16.8 1.0 C8 A:BAT996 4.8 14.7 1.0 O A:HOH2070 4.9 18.1 1.0 CD A:GLU229 4.9 15.7 1.0 CE A:MET290 5.0 13.7 1.0

Zinc binding site 2 out of 2 in the Ulilysin Metalloprotease in Complex with Batimastat.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Ulilysin Metalloprotease in Complex with Batimastat. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn999 b:12.9 occ:1.00 NE2 B:HIS228 2.1 14.8 1.0 NE2 B:HIS238 2.1 15.1 1.0 NE2 B:HIS232 2.1 12.6 1.0 O1 B:BAT996 2.3 14.6 1.0 O2 B:BAT996 2.3 13.4 1.0 C2 B:BAT996 3.0 15.8 1.0 CD2 B:HIS228 3.0 15.4 1.0 CD2 B:HIS232 3.0 13.2 1.0 CD2 B:HIS238 3.0 15.1 1.0 N1 B:BAT996 3.0 13.9 1.0 CE1 B:HIS238 3.1 15.5 1.0 CE1 B:HIS228 3.1 15.3 1.0 CE1 B:HIS232 3.2 13.2 1.0 CE1 B:TYR292 4.1 14.1 1.0 ND1 B:HIS238 4.2 15.9 1.0 CG B:HIS228 4.2 15.2 1.0 ND1 B:HIS228 4.2 15.7 1.0 O B:HOH2095 4.2 39.6 1.0 CG B:HIS238 4.2 15.2 1.0 CG B:HIS232 4.2 13.9 1.0 OH B:TYR292 4.2 13.9 1.0 ND1 B:HIS232 4.3 12.2 1.0 O B:HOH2242 4.3 11.1 1.0 OE1 B:GLU229 4.4 13.9 1.0 C1 B:BAT996 4.4 16.7 1.0 CZ B:TYR292 4.6 14.3 1.0 O B:HOH2083 4.7 19.1 1.0 C9 B:BAT996 4.7 19.8 1.0 OE2 B:GLU229 4.8 17.0 1.0 C8 B:BAT996 4.9 18.1 1.0 CD B:GLU229 4.9 15.9 1.0

R.Garcia-Castellanos, C.Tallant, A.Marrero, M.Sola, U.Baumann, F.X.Gomis-Ruth. Substrate Specificity of A Metalloprotease of the Pappalysin Family Revealed By An Inhibitor and A Product Complex. Arch.Biochem.Biophys. V. 457 57 2007.
ISSN: ISSN 0003-9861
PubMed: 17097044
DOI: 10.1016/J.ABB.2006.10.004