Cobalt in PDB 1qxz: Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119

All present enzymatic activity of Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119:
3.4.11.18;

The structure of Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119, PDB code: 1qxz was solved by A.Douangamath, G.E.Dale, A.D'arcy, C.Oefner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.947, 76.916, 41.651, 90.00, 104.79, 90.00
R / Rfree (%)	17 / 19.9

The binding sites of Cobalt atom in the Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119 (pdb code 1qxz). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 3 binding sites of Cobalt where determined in the Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119, PDB code: 1qxz:
Jump to Cobalt binding site number: 1; 2; 3;

Cobalt binding site 1 out of 3 in the Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119


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 S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1001 b:16.6 occ:1.00 O15 A:M3C2001 1.8 7.4 1.0 O4 A:M3C2001 1.9 5.5 1.0 OE2 A:GLU204 2.1 5.3 1.0 C3 A:M3C2001 2.3 11.6 1.0 NE2 A:HIS171 2.3 9.4 1.0 OE2 A:GLU235 2.5 6.8 1.0 OD2 A:ASP108 2.5 5.1 1.0 CD A:GLU204 3.0 10.9 1.0 CD2 A:HIS171 3.2 10.4 1.0 OE1 A:GLU204 3.2 12.7 1.0 CO A:CO1002 3.3 10.1 1.0 C5 A:M3C2001 3.3 8.3 1.0 CE1 A:HIS171 3.3 7.9 1.0 CO A:CO1003 3.4 18.4 1.0 CG A:ASP108 3.4 9.1 1.0 CD A:GLU235 3.5 9.4 1.0 C2 A:M3C2001 3.5 9.6 1.0 N1 A:M3C2001 3.6 9.3 1.0 N6 A:M3C2001 3.6 11.9 1.0 OE1 A:GLU235 3.8 7.1 1.0 OD1 A:ASP108 3.8 6.6 1.0 O A:HOH2192 4.1 17.3 1.0 NE2 A:HIS178 4.3 14.6 1.0 CG A:GLU204 4.3 9.8 1.0 CG A:HIS171 4.3 7.2 1.0 ND1 A:HIS171 4.4 9.8 1.0 CB A:ALA202 4.4 5.8 1.0 C10 A:M3C2001 4.4 13.5 1.0 CB A:ASP108 4.6 5.4 1.0 S9 A:M3C2001 4.7 16.1 1.0 CG A:GLU235 4.7 7.8 1.0 C7 A:M3C2001 4.9 11.6 1.0 OD1 A:ASP97 4.9 9.4 1.0 O A:THR169 4.9 8.5 1.0 CD2 A:HIS178 5.0 17.3 1.0

Cobalt binding site 2 out of 3 in the Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119


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 S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1002 b:10.1 occ:1.00 OD2 A:ASP97 2.0 7.0 1.0 O4 A:M3C2001 2.1 5.5 1.0 OE1 A:GLU235 2.1 7.1 1.0 OD1 A:ASP108 2.2 6.6 1.0 N1 A:M3C2001 2.2 9.3 1.0 OD1 A:ASP97 2.4 9.4 1.0 CG A:ASP97 2.5 8.2 1.0 C2 A:M3C2001 3.0 9.6 1.0 CD A:GLU235 3.0 9.4 1.0 C3 A:M3C2001 3.0 11.6 1.0 CG A:ASP108 3.0 9.1 1.0 OE2 A:GLU235 3.1 6.8 1.0 OD2 A:ASP108 3.2 5.1 1.0 CO A:CO1001 3.3 16.6 1.0 O15 A:M3C2001 3.8 7.4 1.0 O A:HOH2020 3.9 9.9 1.0 CB A:ASP97 4.0 7.7 1.0 OE1 A:GLU204 4.1 12.7 1.0 C5 A:M3C2001 4.2 8.3 1.0 O A:THR109 4.2 9.6 1.0 NE2 A:GLN233 4.3 3.1 1.0 C10 A:M3C2001 4.4 13.5 1.0 N A:THR109 4.4 6.8 1.0 CG A:GLU235 4.4 7.8 1.0 CB A:ASP108 4.4 5.4 1.0 S9 A:M3C2001 4.5 16.1 1.0 C A:THR109 4.6 8.0 1.0 OE2 A:GLU204 4.7 5.3 1.0 C A:ASP108 4.7 7.0 1.0 CD A:GLU204 4.7 10.9 1.0 CA A:ASP97 4.8 7.3 1.0 CA A:ASP108 4.8 6.0 1.0 CB A:SER99 4.9 11.1 1.0 CA A:THR109 4.9 8.5 1.0 CB A:GLU235 4.9 7.4 1.0 C11 A:M3C2001 5.0 15.6 1.0 C A:ASP97 5.0 8.2 1.0 N A:VAL98 5.0 8.5 1.0

Cobalt binding site 3 out of 3 in the Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of S. Aureus Methionine Aminopeptidase in Complex with A Ketoheterocycle Inhibitor 119 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1003 b:18.4 occ:1.00 O15 A:M3C2001 2.0 7.4 1.0 O A:HOH2192 2.0 17.3 1.0 NE2 A:HIS178 2.2 14.6 1.0 N6 A:M3C2001 2.2 11.9 1.0 O A:HOH2070 2.2 16.4 1.0 C5 A:M3C2001 2.8 8.3 1.0 C3 A:M3C2001 2.8 11.6 1.0 CE1 A:HIS178 3.0 15.5 1.0 CD2 A:HIS178 3.2 17.3 1.0 C7 A:M3C2001 3.3 11.6 1.0 CO A:CO1001 3.4 16.6 1.0 C10 A:M3C2001 3.7 13.5 1.0 C2 A:M3C2001 3.8 9.6 1.0 NE2 A:HIS171 3.9 9.4 1.0 O4 A:M3C2001 4.0 5.5 1.0 OE2 A:GLU204 4.0 5.3 1.0 CD2 A:HIS171 4.0 10.4 1.0 ND1 A:HIS178 4.2 15.1 1.0 O A:HOH2193 4.3 2.1 1.0 O A:HOH2088 4.3 22.1 1.0 CG A:HIS178 4.3 13.9 1.0 C8 A:M3C2001 4.3 10.2 1.0 O A:THR169 4.4 8.5 1.0 S9 A:M3C2001 4.4 16.1 1.0 CE1 A:HIS171 4.5 7.9 1.0 O A:HOH2035 4.6 16.1 1.0 CG A:HIS171 4.6 7.2 1.0 N1 A:M3C2001 4.7 9.3 1.0 CD A:GLU204 4.8 10.9 1.0 ND1 A:HIS171 4.9 9.8 1.0 OE1 A:GLU204 5.0 12.7 1.0 NE2 A:HIS79 5.0 15.6 1.0

A.Douangamath, G.E.Dale, A.D'arcy, M.Almstetter, R.Eckl, A.Frutos-Hoener, B.Henkel, K.Illgen, S.Nerdinger, H.Schulz, A.Macsweeney, M.Thormann, A.Treml, S.Pierau, S.Wadman, C.Oefner. Crystal Structures of Staphylococcusaureus Methionine Aminopeptidase Complexed with Keto Heterocycle and Aminoketone Inhibitors Reveal the Formation of A Tetrahedral Intermediate. J.Med.Chem. V. 47 1325 2004.
ISSN: ISSN 0022-2623
PubMed: 14998322
DOI: 10.1021/JM034188J