Manganese in PDB 4a6v: 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: 4a6v 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)	74.11 / 1.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.230, 61.250, 77.760, 90.00, 107.62, 90.00
R / Rfree (%)	15.9 / 22.3

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

Fluorine

(F)

6 atoms

The binding sites of Manganese atom in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes (pdb code 4a6v). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes, PDB code: 4a6v:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 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:Mn1266 b:9.5 occ:1.00 OAB A:IKY1268 2.1 12.6 1.0 OE2 A:GLU204 2.2 8.7 1.0 OE2 A:GLU235 2.2 10.6 1.0 NE2 A:HIS171 2.3 8.4 1.0 OD2 A:ASP108 2.3 8.7 1.0 OAA A:IKY1268 2.4 12.2 1.0 NAL A:IKY1268 3.0 15.1 1.0 CD A:GLU204 3.0 9.8 1.0 CAN A:IKY1268 3.1 13.8 1.0 CD2 A:HIS171 3.2 9.1 1.0 OE1 A:GLU204 3.2 13.4 1.0 CG A:ASP108 3.2 7.7 1.0 CD A:GLU235 3.3 10.8 1.0 CE1 A:HIS171 3.3 8.9 1.0 MN A:MN1269 3.5 10.0 1.0 OD1 A:ASP108 3.6 10.3 1.0 OE1 A:GLU235 3.6 10.0 1.0 OG1 A:THR202 4.0 9.4 1.0 CG2 A:THR202 4.2 10.8 1.0 CB A:ASP108 4.3 8.6 1.0 CG A:HIS171 4.4 8.9 1.0 CG A:GLU204 4.4 8.7 1.0 ND1 A:HIS171 4.4 9.3 1.0 CB A:THR202 4.4 8.1 1.0 CAO A:IKY1268 4.5 13.5 1.0 NE2 A:HIS178 4.6 11.8 1.0 CE1 A:PHE177 4.6 10.2 1.0 O A:HOH2373 4.6 13.9 1.0 CG A:GLU235 4.6 7.6 1.0 O A:HOH2244 4.6 11.4 1.0

Manganese binding site 2 out of 4 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:Mn1269 b:10.0 occ:1.00 OD1 A:ASP108 2.1 10.3 1.0 OAB A:IKY1268 2.1 12.6 1.0 OE1 A:GLU235 2.2 10.0 1.0 OD1 A:ASP97 2.2 10.5 1.0 O A:HOH2244 2.2 11.4 1.0 OD2 A:ASP97 2.5 12.0 1.0 CG A:ASP97 2.7 10.4 1.0 NAL A:IKY1268 2.8 15.1 1.0 CD A:GLU235 3.1 10.8 1.0 CG A:ASP108 3.1 7.7 1.0 OE2 A:GLU235 3.3 10.6 1.0 OD2 A:ASP108 3.4 8.7 1.0 MN A:MN1266 3.5 9.5 1.0 O A:HOH2246 3.8 10.3 1.0 OG1 A:THR99 3.8 12.7 1.0 CAN A:IKY1268 4.0 13.8 1.0 CB A:ASP97 4.2 8.7 1.0 O A:HOH2159 4.3 15.1 1.0 N A:THR109 4.3 8.3 1.0 O A:VAL98 4.3 10.8 1.0 O A:HOH2245 4.4 16.1 1.0 OAA A:IKY1268 4.4 12.2 1.0 CB A:ASP108 4.4 8.6 1.0 CG A:GLU235 4.4 7.6 1.0 O A:THR109 4.5 9.0 1.0 OE1 A:GLU204 4.6 13.4 1.0 O A:HOH2373 4.6 13.9 1.0 C A:ASP108 4.6 7.8 1.0 C A:THR109 4.7 8.3 1.0 CA A:ASP108 4.7 7.5 1.0 N A:VAL98 4.8 10.3 1.0 O A:HOH2247 4.8 14.0 1.0 CA A:ASP97 4.9 9.1 1.0 CB A:GLU235 4.9 7.6 1.0 C A:VAL98 4.9 10.3 1.0 C A:ASP97 4.9 9.3 1.0 CA A:THR109 4.9 8.1 1.0 OE2 A:GLU204 5.0 8.7 1.0

Manganese binding site 3 out of 4 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 3 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1265 b:12.2 occ:1.00 OAB B:IKY1264 1.9 18.3 1.0 OD1 B:ASP97 2.1 10.7 1.0 OD1 B:ASP108 2.1 10.1 1.0 OE1 B:GLU235 2.2 14.5 1.0 O B:HOH2224 2.3 14.5 1.0 NAL B:IKY1264 2.5 16.8 1.0 CG B:ASP97 2.8 10.5 1.0 OD2 B:ASP97 2.8 14.5 1.0 CD B:GLU235 3.1 12.5 1.0 CG B:ASP108 3.1 9.3 1.0 OE2 B:GLU235 3.3 9.4 1.0 OD2 B:ASP108 3.4 10.2 1.0 MN B:MN1266 3.4 9.8 1.0 CAN B:IKY1264 3.6 12.1 1.0 O B:HOH2225 3.7 11.8 1.0 OG1 B:THR99 3.9 12.2 1.0 O B:VAL98 4.1 10.3 1.0 N B:THR109 4.1 9.2 1.0 OAA B:IKY1264 4.1 13.7 1.0 O B:THR109 4.2 9.3 1.0 CB B:ASP97 4.2 9.5 1.0 CB B:ASP108 4.4 10.9 1.0 O B:HOH2155 4.4 18.9 1.0 CG B:GLU235 4.4 8.7 1.0 C B:THR109 4.4 7.1 1.0 CAJ B:IKY1264 4.4 18.1 1.0 CAO B:IKY1264 4.5 14.4 1.0 N B:VAL98 4.5 9.5 1.0 C B:ASP108 4.5 8.2 1.0 OE1 B:GLU204 4.6 18.5 1.0 CA B:THR109 4.7 7.4 1.0 CA B:ASP108 4.7 8.6 1.0 C B:VAL98 4.7 8.9 1.0 C B:ASP97 4.8 10.1 1.0 CB B:SER110 4.8 8.9 1.0 CA B:ASP97 4.8 8.1 1.0 CB B:GLU235 4.9 8.9 1.0 O B:HOH2226 4.9 16.4 1.0 O B:HOH2345 5.0 17.6 1.0 OE2 B:GLU204 5.0 9.7 1.0

Manganese binding site 4 out of 4 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 4 of X-Ray Structures of Oxazole Hydroxamate Ecmetap-Mn Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1266 b:9.8 occ:1.00 OAB B:IKY1264 2.1 18.3 1.0 OE2 B:GLU204 2.2 9.7 1.0 NE2 B:HIS171 2.2 9.4 1.0 OD2 B:ASP108 2.3 10.2 1.0 OE2 B:GLU235 2.3 9.4 1.0 OAA B:IKY1264 2.4 13.7 1.0 NAL B:IKY1264 2.8 16.8 1.0 CAN B:IKY1264 2.9 12.1 1.0 CD B:GLU204 3.0 9.4 1.0 CD2 B:HIS171 3.2 9.1 1.0 CG B:ASP108 3.2 9.3 1.0 OE1 B:GLU204 3.2 18.5 1.0 CE1 B:HIS171 3.2 10.4 1.0 CD B:GLU235 3.2 12.5 1.0 MN B:MN1265 3.4 12.2 1.0 OD1 B:ASP108 3.6 10.1 1.0 OE1 B:GLU235 3.6 14.5 1.0 OG1 B:THR202 3.9 9.1 1.0 CG2 B:THR202 4.1 8.9 1.0 CB B:THR202 4.3 8.8 1.0 CG B:HIS171 4.3 8.1 1.0 ND1 B:HIS171 4.3 9.4 1.0 CAO B:IKY1264 4.4 14.4 1.0 CB B:ASP108 4.4 10.9 1.0 CG B:GLU204 4.4 10.1 1.0 CG B:GLU235 4.5 8.7 1.0 O B:HOH2224 4.5 14.5 1.0 NE2 B:HIS178 4.6 13.9 1.0 O B:HOH2345 4.6 17.6 1.0 CE1 B:PHE177 4.8 10.1 1.0 CD2 B:HIS178 4.9 13.6 1.0 CB B:GLU204 5.0 8.4 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