Manganese in PDB 1kkc: Crystal Structure of Aspergillus Fumigatus Mnsod

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus Mnsod:
1.15.1.1;

The structure of Crystal Structure of Aspergillus Fumigatus Mnsod, PDB code: 1kkc was solved by S.Fluckiger, P.R.E.Mittl, L.Scapozza, H.Fijten, G.Folkers, M.G.Grutter, K.Blaser, R.Crameri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.882, 98.697, 139.281, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.3

The binding sites of Manganese atom in the Crystal Structure of Aspergillus Fumigatus Mnsod (pdb code 1kkc). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Crystal Structure of Aspergillus Fumigatus Mnsod, PDB code: 1kkc:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Crystal Structure of Aspergillus Fumigatus Mnsod


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Aspergillus Fumigatus Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn2001 b:24.1 occ:1.00 OD2 A:ASP174 2.0 16.8 1.0 NE2 A:HIS40 2.2 19.8 1.0 NE2 A:HIS88 2.2 17.2 1.0 NE2 A:HIS178 2.2 16.9 1.0 O A:HOH2005 2.2 17.9 1.0 CE1 A:HIS88 3.1 19.2 1.0 CD2 A:HIS40 3.1 17.9 1.0 CG A:ASP174 3.1 16.6 1.0 CE1 A:HIS40 3.2 19.2 1.0 CD2 A:HIS178 3.2 16.0 1.0 CE1 A:HIS178 3.2 14.3 1.0 CD2 A:HIS88 3.2 17.9 1.0 OD1 A:ASP174 3.7 17.8 1.0 ND1 A:HIS88 4.2 20.6 1.0 CZ2 A:TRP141 4.2 17.6 1.0 ND1 A:HIS40 4.3 18.9 1.0 CG A:HIS40 4.3 19.3 1.0 ND1 A:HIS178 4.3 16.6 1.0 CB A:ASP174 4.3 15.8 1.0 CG A:HIS88 4.3 19.2 1.0 CG A:HIS178 4.3 16.5 1.0 NE2 A:GLN161 4.4 20.6 1.0 CB A:TRP176 4.5 16.7 1.0 CG A:TRP176 4.7 17.0 1.0 CH2 A:TRP141 4.8 19.5 1.0 CB A:ALA179 4.9 17.5 1.0 CD1 A:TRP176 5.0 18.4 1.0

Manganese binding site 2 out of 4 in the Crystal Structure of Aspergillus Fumigatus Mnsod


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Aspergillus Fumigatus Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn2002 b:24.8 occ:1.00 OD2 B:ASP174 1.9 20.0 1.0 NE2 B:HIS40 2.1 18.0 1.0 NE2 B:HIS88 2.1 21.1 1.0 NE2 B:HIS178 2.3 19.6 1.0 O B:HOH2003 2.3 16.6 1.0 CE1 B:HIS88 3.0 19.5 1.0 CD2 B:HIS40 3.1 19.2 1.0 CG B:ASP174 3.1 19.1 1.0 CE1 B:HIS40 3.1 15.1 1.0 CD2 B:HIS88 3.2 18.1 1.0 CD2 B:HIS178 3.2 17.4 1.0 CE1 B:HIS178 3.3 16.6 1.0 OD1 B:ASP174 3.6 17.9 1.0 ND1 B:HIS40 4.2 18.1 1.0 ND1 B:HIS88 4.2 18.3 1.0 CG B:HIS40 4.2 18.8 1.0 CZ2 B:TRP141 4.2 16.9 1.0 CG B:HIS88 4.3 17.8 1.0 CB B:ASP174 4.3 16.2 1.0 ND1 B:HIS178 4.4 18.2 1.0 CG B:HIS178 4.4 18.9 1.0 CB B:TRP176 4.5 19.4 1.0 CH2 B:TRP141 4.7 14.5 1.0 NE2 B:GLN161 4.7 17.9 1.0 CG B:TRP176 4.7 21.5 1.0 CB B:ALA179 4.8 15.9 1.0

Manganese binding site 3 out of 4 in the Crystal Structure of Aspergillus Fumigatus Mnsod


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Aspergillus Fumigatus Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ X:Mn2003 b:23.0 occ:1.00 OD2 X:ASP174 2.0 19.8 1.0 NE2 X:HIS178 2.2 20.2 1.0 NE2 X:HIS88 2.2 23.0 1.0 NE2 X:HIS40 2.2 20.3 1.0 O X:HOH2004 2.2 15.6 1.0 CE1 X:HIS88 3.0 20.2 1.0 CE1 X:HIS178 3.0 19.6 1.0 CD2 X:HIS40 3.1 19.6 1.0 CG X:ASP174 3.1 19.7 1.0 CE1 X:HIS40 3.2 21.6 1.0 CD2 X:HIS178 3.2 19.5 1.0 CD2 X:HIS88 3.2 21.1 1.0 OD1 X:ASP174 3.6 19.2 1.0 ND1 X:HIS88 4.2 19.7 1.0 ND1 X:HIS178 4.2 18.1 1.0 CG X:HIS40 4.3 21.4 1.0 ND1 X:HIS40 4.3 20.2 1.0 CG X:HIS88 4.3 20.7 1.0 CZ2 X:TRP141 4.3 15.6 1.0 CG X:HIS178 4.3 18.6 1.0 CB X:ASP174 4.4 17.9 1.0 CB X:TRP176 4.4 18.0 1.0 NE2 X:GLN161 4.5 21.6 1.0 CG X:TRP176 4.6 20.1 1.0 CB X:ALA179 4.9 13.1 1.0 CH2 X:TRP141 5.0 13.8 1.0 CD1 X:TRP176 5.0 19.1 1.0

Manganese binding site 4 out of 4 in the Crystal Structure of Aspergillus Fumigatus Mnsod


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Aspergillus Fumigatus Mnsod within 5.0Å range: probe atom residue distance (Å) B Occ Y:Mn2004 b:24.2 occ:1.00 NE2 Y:HIS40 2.0 21.8 1.0 OD2 Y:ASP174 2.0 18.0 1.0 NE2 Y:HIS178 2.1 19.9 1.0 NE2 Y:HIS88 2.3 20.3 1.0 O Y:HOH2006 2.3 16.9 1.0 CE1 Y:HIS40 2.9 21.3 1.0 CD2 Y:HIS40 3.0 21.4 1.0 CD2 Y:HIS178 3.1 19.1 1.0 CE1 Y:HIS178 3.1 19.9 1.0 CG Y:ASP174 3.1 17.8 1.0 CD2 Y:HIS88 3.2 19.3 1.0 CE1 Y:HIS88 3.3 17.4 1.0 OD1 Y:ASP174 3.6 18.0 1.0 ND1 Y:HIS40 4.0 23.0 1.0 CG Y:HIS40 4.1 22.0 1.0 ND1 Y:HIS178 4.2 20.2 1.0 CG Y:HIS178 4.2 20.0 1.0 CZ2 Y:TRP141 4.3 19.8 1.0 CG Y:HIS88 4.3 19.8 1.0 ND1 Y:HIS88 4.3 19.9 1.0 CB Y:ASP174 4.4 18.1 1.0 NE2 Y:GLN161 4.5 24.7 1.0 CB Y:TRP176 4.5 16.9 1.0 CG Y:TRP176 4.6 18.8 1.0 CH2 Y:TRP141 4.8 21.8 1.0 CB Y:ALA179 4.8 17.7 1.0

S.Fluckiger, P.R.Mittl, L.Scapozza, H.Fijten, G.Folkers, M.G.Grutter, K.Blaser, R.Crameri. Comparison of the Crystal Structures of the Human Manganese Superoxide Dismutase and the Homologous Aspergillus Fumigatus Allergen at 2-A Resolution. J.Immunol. V. 168 1267 2002.
ISSN: ISSN 0022-1767
PubMed: 11801664