Manganese in PDB 3zka: Crystal Structure of Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State

The structure of Crystal Structure of Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State, PDB code: 3zka was solved by R.M.Counago, M.P.Ween, M.Bajaj, J.Zuegg, M.A.Cooper, A.G.Mcewan, J.C.Paton, B.Kobe, C.A.Mcdevitt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.69 / 1.55
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.524, 58.960, 62.130, 106.18, 104.49, 94.39
R / Rfree (%)	16.52 / 19.79

The binding sites of Manganese atom in the Crystal Structure of Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State (pdb code 3zka). 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 Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State, PDB code: 3zka:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State


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 Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1310 b:32.3 occ:0.50 OE1 A:GLU205 2.3 28.2 1.0 O A:HOH2157 2.3 41.9 1.0 O A:HOH2158 2.3 29.3 1.0 O A:HOH2204 2.3 32.5 1.0 NE2 A:HIS139 2.3 15.9 1.0 O A:HOH2156 2.7 38.5 1.0 OE2 A:GLU205 2.7 37.8 1.0 CD A:GLU205 2.8 37.0 1.0 CE1 A:HIS139 3.1 17.3 1.0 HE1 A:HIS139 3.2 18.5 1.0 CD2 A:HIS139 3.3 16.5 1.0 HD2 A:HIS139 3.6 14.5 1.0 HB1 A:ALA207 3.7 18.4 1.0 HD22 A:ASN280 3.8 52.0 1.0 HB3 A:ALA207 4.0 17.0 1.0 HG12 A:ILE225 4.2 25.2 1.0 ND2 A:ASN280 4.2 51.7 1.0 CG A:GLU205 4.3 19.0 1.0 ND1 A:HIS139 4.3 18.2 1.0 CB A:ALA207 4.3 16.2 1.0 O A:HOH2205 4.4 28.4 1.0 CG A:HIS139 4.4 15.0 1.0 OD1 A:ASN280 4.5 49.9 1.0 HD21 A:ASN280 4.5 52.1 1.0 HG2 A:GLU205 4.5 19.5 1.0 O A:HOH2253 4.6 33.6 1.0 HG21 A:ILE225 4.7 27.3 1.0 O A:HOH2203 4.7 37.4 1.0 HB3 A:GLU205 4.8 15.5 1.0 CG A:ASN280 4.8 56.4 1.0 HG3 A:GLU205 4.9 18.8 1.0 HG2 A:PRO138 4.9 15.0 1.0 HA A:ALA207 4.9 15.3 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State


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 Pneumococcal Surface Antigen Psaa D280N in the Metal-Bound, Open State within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1310 b:35.0 occ:0.50 O B:HOH2117 2.1 47.8 1.0 O B:HOH2118 2.3 32.4 1.0 O B:HOH2172 2.3 37.4 1.0 NE2 B:HIS139 2.3 18.7 1.0 O B:HOH2119 2.5 36.1 1.0 OE2 B:GLU205 2.7 45.4 1.0 OE1 B:GLU205 2.8 43.7 1.0 CE1 B:HIS139 3.1 18.5 1.0 CD B:GLU205 3.1 49.2 1.0 HE1 B:HIS139 3.1 17.1 1.0 CD2 B:HIS139 3.4 18.2 1.0 HD2 B:HIS139 3.7 16.9 1.0 HB3 B:ALA207 3.8 19.9 1.0 HD22 B:ASN280 3.8 59.9 1.0 HG12 B:ILE225 4.1 25.5 1.0 ND2 B:ASN280 4.3 59.8 1.0 HG22 B:ILE225 4.3 28.6 1.0 HB2 B:ALA207 4.3 19.1 1.0 ND1 B:HIS139 4.3 17.8 1.0 HD21 B:ASN280 4.5 60.0 1.0 CG B:HIS139 4.5 16.0 1.0 CB B:ALA207 4.5 18.5 1.0 CG B:GLU205 4.6 24.3 1.0 HG2 B:PRO138 4.6 15.4 1.0 HB2 B:HIS67 4.6 39.3 1.0 O B:HOH2171 4.7 32.1 1.0 OD1 B:ASN280 4.8 50.0 1.0 HG2 B:GLU205 5.0 24.2 1.0 O B:HOH2173 5.0 42.9 1.0 CG B:ASN280 5.0 61.1 1.0 HG3 B:GLU205 5.0 25.9 1.0

R.M.Counago, M.P.Ween, S.L.Begg, M.Bajaj, J.Zuegg, M.L.O'mara, M.A.Cooper, A.G.Mcewan, J.C.Paton, B.Kobe, C.A.Mcdevitt. Imperfect Coordination Chemistry Facilitates Metal Ion Release in the Psa Permease. Nat.Chem.Biol. V. 10 35 2014.
ISSN: ISSN 1552-4450
PubMed: 24212134
DOI: 10.1038/NCHEMBIO.1382