Manganese in PDB 4a6w: X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes

All present enzymatic activity of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes:
3.4.11.18;

The structure of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes, PDB code: 4a6w was solved by F.Huguet, A.Melet, R.Alvesdesousa, A.Lieutaud, J.Chevalier, P.Deschamps, A.Tomas, N.Leulliot, J.M.Pages, I.Artaud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.25 / 1.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.350, 62.910, 52.600, 90.00, 109.40, 90.00
R / Rfree (%)	15.296 / 22.623

The structure of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Manganese atom in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes (pdb code 4a6w). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes, PDB code: 4a6w:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1264 b:12.9 occ:1.00 OE2 A:GLU204 2.2 11.2 1.0 OD2 A:ASP108 2.2 8.0 1.0 OE2 A:GLU235 2.2 11.9 1.0 NE2 A:HIS171 2.3 11.0 1.0 OAB A:5C11265 2.3 23.2 1.0 OAO A:5C11265 2.3 23.4 1.0 CD A:GLU204 3.0 13.9 1.0 CAE A:5C11265 3.1 21.6 1.0 NAL A:5C11265 3.1 24.5 1.0 OE1 A:GLU204 3.2 21.6 1.0 CD2 A:HIS171 3.2 10.2 1.0 CG A:ASP108 3.2 9.7 1.0 CE1 A:HIS171 3.3 13.2 1.0 CD A:GLU235 3.3 13.8 1.0 MN A:MN1266 3.5 12.2 1.0 OE1 A:GLU235 3.7 13.8 1.0 OD1 A:ASP108 3.7 12.1 1.0 OG1 A:THR202 3.9 9.7 1.0 CG2 A:THR202 4.2 7.1 1.0 ND1 A:HIS171 4.4 11.8 1.0 CB A:ASP108 4.4 10.1 1.0 CG A:HIS171 4.4 10.0 1.0 CB A:THR202 4.4 7.7 1.0 CG A:GLU204 4.4 13.0 1.0 O A:HOH2470 4.5 23.5 1.0 CAA A:5C11265 4.5 21.9 1.0 CG A:GLU235 4.6 9.3 1.0 CE1 A:PHE177 4.6 15.4 1.0 O A:HOH2303 4.6 54.7 1.0 NE2 A:HIS178 4.9 16.4 1.0

Manganese binding site 2 out of 2 in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1266 b:12.2 occ:1.00 OAB A:5C11265 1.9 23.2 1.0 OD1 A:ASP97 2.0 12.5 1.0 O A:HOH2303 2.0 54.7 1.0 OE1 A:GLU235 2.1 13.8 1.0 OD1 A:ASP108 2.2 12.1 1.0 OD2 A:ASP97 2.7 16.5 1.0 NAL A:5C11265 2.7 24.5 1.0 CG A:ASP97 2.7 9.1 1.0 CD A:GLU235 3.1 13.8 1.0 CG A:ASP108 3.1 9.7 1.0 OE2 A:GLU235 3.3 11.9 1.0 OD2 A:ASP108 3.3 8.0 1.0 MN A:MN1264 3.5 12.9 1.0 O A:HOH2306 3.7 10.2 1.0 OG1 A:THR99 3.8 13.5 1.0 CAE A:5C11265 3.9 21.6 1.0 CB A:ASP97 4.2 8.9 1.0 N A:THR109 4.2 6.6 1.0 O A:THR109 4.3 8.9 1.0 OAO A:5C11265 4.3 23.4 1.0 O A:VAL98 4.4 9.7 1.0 CB A:ASP108 4.4 10.1 1.0 O A:HOH2194 4.4 25.1 1.0 CG A:GLU235 4.5 9.3 1.0 O A:HOH2217 4.5 29.3 1.0 OE1 A:GLU204 4.5 21.6 1.0 C A:THR109 4.6 7.7 1.0 C A:ASP108 4.6 9.1 1.0 O A:HOH2470 4.6 23.5 1.0 N A:VAL98 4.7 8.4 1.0 CA A:ASP108 4.7 8.9 1.0 O A:HOH2305 4.7 16.0 1.0 CA A:THR109 4.8 7.7 1.0 CA A:ASP97 4.8 7.6 1.0 C A:VAL98 4.9 8.1 1.0 C A:ASP97 4.9 7.5 1.0 CB A:GLU235 4.9 7.3 1.0 CB A:SER110 5.0 6.9 1.0 OE2 A:GLU204 5.0 11.2 1.0

F.Huguet, A.Melet, R.Alves De Sousa, A.Lieutaud, J.Chevalier, L.Maigre, P.Deschamps, A.Tomas, N.Leulliot, J.M.Pages, I.Artaud. Hydroxamic Acids As Potent Inhibitors of Fe(II) and Mn(II) E. Coli Methionine Aminopeptidase: Biological Activities and X-Ray Structures of Oxazole Hydroxamate-Ecmetap-Mn Complexes. Chemmedchem V. 7 1020 2012.
ISSN: ISSN 1860-7179
PubMed: 22489069
DOI: 10.1002/CMDC.201200076