Cobalt in PDB 2xln: Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor

All present enzymatic activity of Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor:
3.4.16.4;

The structure of Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor, PDB code: 2xln was solved by E.Sauvage, R.Herman, F.Kerff, M.Rocaboy, P.Charlier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.35 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	102.994, 91.258, 106.878, 90.00, 94.46, 90.00
R / Rfree (%)	19.14 / 24.719

The binding sites of Cobalt atom in the Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor (pdb code 2xln). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor, PDB code: 2xln:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Co610 b:86.8 occ:1.00 OE1 A:GLU251 2.2 40.0 1.0 NE2 A:HIS247 2.4 33.9 1.0 O A:GLU188 2.4 35.3 1.0 O A:HOH2213 2.5 37.6 1.0 CD A:GLU251 2.8 38.8 1.0 OE2 A:GLU251 2.9 37.5 1.0 CE1 A:HIS247 3.2 35.0 1.0 CD2 A:HIS247 3.4 34.0 1.0 C A:GLU188 3.5 35.4 1.0 O A:ALA186 4.1 32.6 1.0 CG A:GLU251 4.2 38.3 1.0 CB A:GLU188 4.2 34.8 1.0 ND1 A:HIS247 4.3 34.6 1.0 CA A:GLU188 4.3 34.9 1.0 N A:GLY189 4.4 36.2 1.0 CG A:HIS247 4.4 33.2 1.0 CA A:GLY189 4.5 36.8 1.0 N A:GLU188 4.6 34.0 1.0 O A:HOH2105 4.6 43.5 1.0 C A:GLY189 4.9 36.7 1.0 O A:HOH2132 4.9 61.4 1.0 CD2 A:LEU248 5.0 29.7 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of A Complex Between Actinomadura R39 Dd-Peptidase and A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Co610 b:85.4 occ:1.00 O D:GLU188 2.1 39.1 1.0 NE2 D:HIS247 2.3 37.4 1.0 OE2 D:GLU251 2.5 47.1 1.0 CD D:GLU251 3.1 46.1 1.0 CD2 D:HIS247 3.2 36.1 1.0 OE1 D:GLU251 3.2 44.9 1.0 C D:GLU188 3.3 38.8 1.0 CE1 D:HIS247 3.4 38.0 1.0 O D:ALA186 4.0 38.2 1.0 CA D:GLY189 4.2 38.9 1.0 N D:GLY189 4.2 38.6 1.0 CA D:GLU188 4.3 38.6 1.0 CG D:HIS247 4.4 36.8 1.0 ND1 D:HIS247 4.4 37.9 1.0 N D:GLU188 4.5 37.5 1.0 C D:GLY189 4.5 38.3 1.0 CG D:GLU251 4.5 46.6 1.0 CB D:GLU188 4.6 39.7 1.0 O D:GLY189 4.9 38.9 1.0 N D:TYR190 4.9 37.0 1.0 C D:ALA187 4.9 36.6 1.0

E.C.Y.Woon, A.Zervosen, E.Sauvage, K.J.Simmons, M.Ivec, S.R.Inglis, C.W.G.Fishwick, S.Gobec, P.Charlier, A.Luxen, C.J.Schofield. Structure Guided Development of Potent Reversibly Binding Penicillin Binding Protein Inhibitors Acs Med.Chem.Lett. V. 2 219 2011.
ISSN: ISSN 1948-5875
PubMed: 24900305
DOI: 10.1021/ML100260X