Manganese in PDB 8kfh: Crystal Structure of Sperm Whale Myoglobin Reconstituted with Manganese Porphycene

The structure of Crystal Structure of Sperm Whale Myoglobin Reconstituted with Manganese Porphycene, PDB code: 8kfh was solved by E.Mizohata, K.Oohora, T.Hayashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.53 / 2.27
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.953, 80.699, 106.82, 90, 90, 90
R / Rfree (%)	20.3 / 24.9

The binding sites of Manganese atom in the Crystal Structure of Sperm Whale Myoglobin Reconstituted with Manganese Porphycene (pdb code 8kfh). 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 Sperm Whale Myoglobin Reconstituted with Manganese Porphycene, PDB code: 8kfh:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Sperm Whale Myoglobin Reconstituted with Manganese Porphycene


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 Sperm Whale Myoglobin Reconstituted with Manganese Porphycene within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:45.4 occ:1.00 MN A:HNN201 0.0 45.4 1.0 ND A:HNN201 2.0 48.7 1.0 NA A:HNN201 2.0 45.2 1.0 NC A:HNN201 2.1 47.1 1.0 NB A:HNN201 2.1 49.7 1.0 NE2 A:HIS93 2.2 45.5 1.0 C4A A:HNN201 2.7 45.3 1.0 C1D A:HNN201 2.7 49.3 1.0 C4C A:HNN201 2.8 44.5 1.0 C1B A:HNN201 2.9 50.0 1.0 CE1 A:HIS93 2.9 42.3 1.0 C4D A:HNN201 3.2 47.6 1.0 C1C A:HNN201 3.2 45.4 1.0 C1A A:HNN201 3.2 42.2 1.0 C4B A:HNN201 3.3 44.7 1.0 CD2 A:HIS93 3.4 47.5 1.0 CD1 A:HNN201 3.5 42.4 1.0 CB2 A:HNN201 3.8 45.5 1.0 CB1 A:HNN201 3.8 45.7 1.0 CD2 A:HNN201 3.8 39.9 1.0 C3A A:HNN201 4.1 45.6 1.0 C2D A:HNN201 4.1 51.2 1.0 C3C A:HNN201 4.1 45.3 1.0 ND1 A:HIS93 4.2 39.8 1.0 C2B A:HNN201 4.2 53.9 1.0 C3D A:HNN201 4.3 45.6 1.0 C2C A:HNN201 4.3 46.5 1.0 C2A A:HNN201 4.3 43.3 1.0 C3B A:HNN201 4.4 50.1 1.0 CG A:HIS93 4.4 44.1 1.0 CG2 A:VAL68 4.5 39.3 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Sperm Whale Myoglobin Reconstituted with Manganese Porphycene


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 Sperm Whale Myoglobin Reconstituted with Manganese Porphycene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:39.3 occ:1.00 MN B:HNN201 0.0 39.3 1.0 NC B:HNN201 2.0 41.6 1.0 ND B:HNN201 2.0 41.3 1.0 NA B:HNN201 2.0 38.5 1.0 NB B:HNN201 2.1 39.8 1.0 NE2 B:HIS93 2.4 41.0 1.0 C4C B:HNN201 2.8 42.8 1.0 C1D B:HNN201 2.8 40.1 1.0 C4A B:HNN201 2.8 38.3 1.0 C1B B:HNN201 2.8 40.9 1.0 C1C B:HNN201 3.1 43.8 1.0 CE1 B:HIS93 3.2 39.0 1.0 C4D B:HNN201 3.2 44.0 1.0 C4B B:HNN201 3.2 38.4 1.0 C1A B:HNN201 3.2 39.9 1.0 CD2 B:HIS93 3.4 40.2 1.0 CD1 B:HNN201 3.6 37.7 1.0 CB2 B:HNN201 3.7 45.0 1.0 CB1 B:HNN201 3.8 40.3 1.0 CD2 B:HNN201 3.9 35.8 1.0 C3C B:HNN201 4.1 46.5 1.0 C3A B:HNN201 4.1 37.6 1.0 C2D B:HNN201 4.1 41.3 1.0 C2B B:HNN201 4.1 42.1 1.0 C2C B:HNN201 4.2 46.2 1.0 C3D B:HNN201 4.3 45.7 1.0 C2A B:HNN201 4.3 40.1 1.0 C3B B:HNN201 4.3 37.7 1.0 ND1 B:HIS93 4.4 40.3 1.0 CG B:HIS93 4.5 39.1 1.0 CG2 B:VAL68 4.8 39.1 1.0

K.Oohora, Y.Kagawa, T.Nishiura, E.Mizohata, U.Schwaneberg, T.Hayashi. Rational Design of An Artificial Ethylbenzene Hydroxylase Using Molecular Dynamics Simulation to Enhance the Enantioselectivity To Be Published.