Cobalt in PDB 1qxw: Crystal Structure of Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135.

All present enzymatic activity of Crystal Structure of Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135.:
3.4.11.18;

The structure of Crystal Structure of Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135., PDB code: 1qxw 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 / 1.67
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.993, 76.843, 41.935, 90.00, 104.19, 90.00
R / Rfree (%)	15.8 / 18.5

The binding sites of Cobalt atom in the Crystal Structure of Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135. (pdb code 1qxw). 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 Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135., PDB code: 1qxw:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135.


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 Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135. within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1001 b:9.6 occ:1.00 OE2 A:GLU233 2.0 9.1 1.0 O8 A:M1C3001 2.0 7.7 1.0 NE2 A:HIS168 2.1 8.8 1.0 OD2 A:ASP104 2.2 12.1 1.0 OE2 A:GLU202 2.2 9.5 1.0 O14 A:M1C3001 2.3 9.7 1.0 C1 A:M1C3001 2.7 9.4 1.0 CD A:GLU233 3.0 9.9 1.0 CE1 A:HIS168 3.0 9.8 1.0 CG A:ASP104 3.1 9.3 1.0 CD A:GLU202 3.1 7.9 1.0 CD2 A:HIS168 3.1 8.9 1.0 CO A:CO1002 3.3 8.5 1.0 OE1 A:GLU202 3.3 7.8 1.0 OE1 A:GLU233 3.4 8.9 1.0 C9 A:M1C3001 3.4 11.7 1.0 OD1 A:ASP104 3.5 6.2 1.0 CB A:ALA200 3.8 9.1 1.0 C2 A:M1C3001 3.9 9.2 1.0 N3 A:M1C3001 4.0 7.8 1.0 ND1 A:HIS168 4.2 7.9 1.0 CB A:ASP104 4.2 7.9 1.0 CG A:HIS168 4.2 7.6 1.0 CG A:GLU233 4.3 8.3 1.0 CG A:GLU202 4.3 8.7 1.0 O A:HOH3034 4.4 12.8 1.0 N10 A:M1C3001 4.6 13.8 1.0 OD1 A:ASP93 4.9 5.8 1.0 C4 A:M1C3001 5.0 10.3 1.0 CB A:GLU202 5.0 8.0 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135.


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 Staphyloccocus Aureus in Complex with An Aminoketone Inhibitor 54135. within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1002 b:8.5 occ:1.00 OD2 A:ASP93 2.1 6.8 1.0 OD1 A:ASP104 2.1 6.2 1.0 O8 A:M1C3001 2.1 7.7 1.0 OD1 A:ASP93 2.1 5.8 1.0 OE1 A:GLU233 2.2 8.9 1.0 N3 A:M1C3001 2.3 7.8 1.0 CG A:ASP93 2.5 6.8 1.0 C2 A:M1C3001 3.0 9.2 1.0 CD A:GLU233 3.0 9.9 1.0 CG A:ASP104 3.0 9.3 1.0 C1 A:M1C3001 3.0 9.4 1.0 OE2 A:GLU233 3.2 9.1 1.0 OD2 A:ASP104 3.2 12.1 1.0 CO A:CO1001 3.3 9.6 1.0 O14 A:M1C3001 3.6 9.7 1.0 CB A:ASP93 4.0 7.1 1.0 OE1 A:GLU202 4.1 7.8 1.0 O A:HOH3008 4.1 6.3 1.0 O A:HOH3024 4.3 10.1 1.0 NE2 A:GLN231 4.4 7.6 1.0 C9 A:M1C3001 4.4 11.7 1.0 CB A:ASP104 4.4 7.9 1.0 CG A:GLU233 4.4 8.3 1.0 C4 A:M1C3001 4.5 10.3 1.0 N A:THR105 4.5 7.9 1.0 O A:THR105 4.5 7.2 1.0 OE2 A:GLU202 4.7 9.5 1.0 C A:ASP104 4.7 7.4 1.0 CD A:GLU202 4.7 7.9 1.0 N10 A:M1C3001 4.8 13.8 1.0 C A:THR105 4.8 7.0 1.0 CA A:ASP104 4.8 7.9 1.0 CA A:ASP93 4.8 7.2 1.0 CB A:GLU233 4.9 7.7 1.0 CB A:SER95 5.0 8.5 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