Manganese in PDB 2ind: Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure

The structure of Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure, PDB code: 2ind was solved by M.S.Mccormick, M.H.Sazinsky, K.L.Condon, S.J.Lippard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.521, 182.521, 67.792, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 24.6

The binding sites of Manganese atom in the Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure (pdb code 2ind). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure, PDB code: 2ind:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn501 b:40.4 occ:1.00 OE2 A:GLU197 2.0 45.4 1.0 OE2 A:GLU231 2.2 41.0 1.0 O A:HOH504 2.2 46.3 1.0 NE2 A:HIS234 2.3 37.2 1.0 OE1 A:GLU134 2.3 42.9 1.0 OE1 A:GLU231 2.3 41.8 1.0 CD A:GLU231 2.6 42.6 1.0 CD A:GLU134 3.0 35.9 1.0 OE2 A:GLU134 3.1 29.6 1.0 CD A:GLU197 3.1 48.4 1.0 CE1 A:HIS234 3.2 37.2 1.0 MN A:MN502 3.3 39.0 1.0 CD2 A:HIS234 3.4 38.0 1.0 CG A:GLU197 3.9 48.2 1.0 OE1 A:GLU197 4.0 49.2 1.0 CG A:GLU231 4.1 43.1 1.0 O A:HOH505 4.3 43.0 1.0 ND1 A:HIS234 4.4 39.0 1.0 CG A:GLU134 4.4 35.8 1.0 CG A:HIS234 4.5 39.4 1.0 O19 A:P6G503 4.6 75.6 1.0 CB A:GLU231 4.8 42.4 1.0 ND1 A:HIS137 4.8 37.4 1.0 OE2 A:GLU104 4.9 41.4 1.0 CA A:GLU231 4.9 43.3 1.0 CB A:GLU197 4.9 47.2 1.0

Manganese binding site 2 out of 2 in the Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Mn(II) Reconstituted Toluene/O-Xylene Monooxygenase Hydroxylase X-Ray Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn502 b:39.0 occ:1.00 O A:HOH505 2.1 43.0 1.0 OE2 A:GLU134 2.1 29.6 1.0 ND1 A:HIS137 2.2 37.4 1.0 OE2 A:GLU104 2.3 41.4 1.0 OE1 A:GLU231 2.3 41.8 1.0 O A:HOH504 2.8 46.3 1.0 CE1 A:HIS137 3.1 42.3 1.0 CD A:GLU104 3.1 40.8 1.0 CD A:GLU231 3.2 42.6 1.0 CG A:HIS137 3.2 37.9 1.0 CD A:GLU134 3.2 35.9 1.0 MN A:MN501 3.3 40.4 1.0 OE1 A:GLU104 3.3 40.0 1.0 CB A:HIS137 3.6 33.6 1.0 OE1 A:GLU134 3.7 42.9 1.0 OE2 A:GLU231 3.8 41.0 1.0 CG A:GLU231 4.1 43.1 1.0 NE2 A:HIS137 4.2 37.9 1.0 CD2 A:HIS137 4.3 38.2 1.0 O19 A:P6G503 4.5 75.6 1.0 CG A:GLU134 4.5 35.8 1.0 CG A:GLU104 4.5 40.6 1.0 CE1 A:HIS234 4.6 37.2 1.0 CG2 A:ILE227 4.6 46.0 1.0 CA A:GLU134 4.6 37.5 1.0 NE2 A:HIS234 4.6 37.2 1.0 CB A:GLU134 4.8 36.3 1.0 CB A:GLU104 4.9 38.5 1.0

M.S.Mccormick, M.H.Sazinsky, K.L.Condon, S.J.Lippard. X-Ray Crystal Structures of Manganese(II)-Reconstituted and Native Toluene/O-Xylene Monooxygenase Hydroxylase Reveal Rotamer Shifts in Conserved Residues and An Enhanced View of the Protein Interior. J.Am.Chem.Soc. V. 128 15108 2006.
ISSN: ISSN 0002-7863
PubMed: 17117860
DOI: 10.1021/JA064837R