Manganese in PDB 5c39: Crystal Structure of A Designed Mn Binding Peptide

The structure of Crystal Structure of A Designed Mn Binding Peptide, PDB code: 5c39 was solved by C.R.Simmons, T.L.Olson, J.P.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.162, 52.465, 52.547, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.6

The binding sites of Manganese atom in the Crystal Structure of A Designed Mn Binding Peptide (pdb code 5c39). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of A Designed Mn Binding Peptide, PDB code: 5c39:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of A Designed Mn Binding Peptide


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 A Designed Mn Binding Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn101 b:25.4 occ:1.00 OE2 B:GLU41 2.1 26.2 1.0 OE1 A:GLU41 2.1 27.9 1.0 ND1 A:HIS44 2.2 23.4 1.0 OE2 A:GLU11 2.2 26.5 1.0 OE1 A:GLU11 2.2 34.8 1.0 CD A:GLU11 2.5 34.4 1.0 O A:HOH217 2.7 48.1 1.0 CD B:GLU41 3.0 26.0 1.0 CE1 A:HIS44 3.0 25.6 1.0 OE1 B:GLU41 3.2 26.7 1.0 CG A:HIS44 3.3 23.0 1.0 CD A:GLU41 3.3 27.3 1.0 CB A:HIS44 3.7 25.2 1.0 OE2 A:GLU41 4.0 32.8 1.0 MN A:MN102 4.0 24.0 1.0 CG A:GLU11 4.1 25.2 1.0 CA A:GLU41 4.2 28.0 1.0 NE2 A:HIS44 4.2 24.2 1.0 CG2 B:ILE37 4.3 24.2 1.0 CD2 A:HIS44 4.3 26.5 1.0 CG B:GLU41 4.3 23.0 1.0 CB A:GLU41 4.4 25.5 1.0 CG A:GLU41 4.4 23.7 1.0 CE1 B:TYR18 4.5 21.8 1.0 OH B:TYR18 4.6 24.3 1.0 CE1 B:HIS44 4.9 24.8 1.0 CZ B:TYR18 4.9 27.5 1.0 CB A:GLU11 4.9 28.8 1.0 O A:GLU41 5.0 28.4 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of A Designed Mn Binding Peptide


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 A Designed Mn Binding Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn102 b:24.0 occ:1.00 ND1 B:HIS44 2.1 21.6 1.0 OE1 B:GLU41 2.1 26.7 1.0 OE2 A:GLU41 2.1 32.8 1.0 OE2 B:GLU11 2.1 21.2 1.0 OE1 B:GLU11 2.2 32.2 1.0 CD B:GLU11 2.5 27.2 1.0 O A:HOH217 2.7 48.1 1.0 CE1 B:HIS44 2.9 24.8 1.0 CD A:GLU41 3.0 27.3 1.0 OE1 A:GLU41 3.1 27.9 1.0 CG B:HIS44 3.2 24.0 1.0 CD B:GLU41 3.2 26.0 1.0 CB B:HIS44 3.7 21.7 1.0 OE2 B:GLU41 3.8 26.2 1.0 MN A:MN101 4.0 25.4 1.0 CG B:GLU11 4.0 26.1 1.0 NE2 B:HIS44 4.1 27.9 1.0 CA B:GLU41 4.2 22.2 1.0 CD2 B:HIS44 4.3 24.5 1.0 CG B:GLU41 4.4 23.0 1.0 CG A:GLU41 4.4 23.7 1.0 CB B:GLU41 4.4 24.4 1.0 CG2 A:ILE37 4.4 27.4 1.0 OH A:TYR18 4.5 26.6 1.0 CE1 A:TYR18 4.6 25.8 1.0 CE1 A:HIS44 4.8 25.6 1.0 CB B:GLU11 4.9 26.9 1.0

T.L.Olson, E.Espiritu, S.Edwardraja, C.R.Simmons, J.C.Williams, G.Ghirlanda, J.P.Allen. Design of Dinuclear Manganese Cofactors For Bacterial Reaction Centers. Biochim.Biophys.Acta V.1857 539 2016.
ISSN: ISSN 0006-3002
PubMed: 26392146
DOI: 10.1016/J.BBABIO.2015.09.003