Manganese in PDB 8kfj: Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) Reconstituted with Manganese Porphycene

The structure of Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) Reconstituted with Manganese Porphycene, PDB code: 8kfj 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)	44.42 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.673, 80.174, 106.595, 90, 90, 90
R / Rfree (%)	17.9 / 21.2

The structure of Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) Reconstituted with Manganese Porphycene also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Manganese atom in the Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) Reconstituted with Manganese Porphycene (pdb code 8kfj). 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 (F46L/H64A Mutant) Reconstituted with Manganese Porphycene, PDB code: 8kfj:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) 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 (F46L/H64A Mutant) Reconstituted with Manganese Porphycene within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:37.6 occ:1.00 MN A:HNN201 0.0 37.6 1.0 NB A:HNN201 2.0 33.6 1.0 NC A:HNN201 2.0 40.2 1.0 ND A:HNN201 2.0 40.9 1.0 NA A:HNN201 2.0 35.7 1.0 NE2 A:HIS93 2.2 38.7 1.0 C4C A:HNN201 2.7 38.3 1.0 C1B A:HNN201 2.7 39.3 1.0 C1D A:HNN201 2.7 40.1 1.0 C4A A:HNN201 2.7 35.8 1.0 CE1 A:HIS93 3.1 40.8 1.0 C4B A:HNN201 3.1 37.6 1.0 C1C A:HNN201 3.1 41.8 1.0 C4D A:HNN201 3.1 41.9 1.0 CD2 A:HIS93 3.2 38.7 1.0 C1A A:HNN201 3.2 37.2 1.0 CD1 A:HNN201 3.5 39.1 1.0 CB2 A:HNN201 3.8 41.5 1.0 CB1 A:HNN201 3.8 40.3 1.0 CD2 A:HNN201 3.8 37.1 1.0 C2B A:HNN201 4.0 43.0 1.0 C2D A:HNN201 4.0 42.9 1.0 C3A A:HNN201 4.0 39.0 1.0 C3C A:HNN201 4.0 47.2 1.0 C3B A:HNN201 4.1 39.3 1.0 C2C A:HNN201 4.2 42.6 1.0 C3D A:HNN201 4.2 44.7 1.0 C2A A:HNN201 4.2 36.7 1.0 ND1 A:HIS93 4.2 40.5 1.0 CG A:HIS93 4.3 39.2 1.0 CG2 A:VAL68 4.8 39.7 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) 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 (F46L/H64A Mutant) Reconstituted with Manganese Porphycene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn201 b:38.3 occ:1.00 MN B:HNN201 0.0 38.3 1.0 NC B:HNN201 2.0 42.2 1.0 ND B:HNN201 2.0 40.3 1.0 NA B:HNN201 2.0 39.5 1.0 NB B:HNN201 2.0 36.6 1.0 NE2 B:HIS93 2.1 39.4 1.0 C1D B:HNN201 2.7 40.9 1.0 C4A B:HNN201 2.7 38.3 1.0 C4C B:HNN201 2.7 42.7 1.0 C1B B:HNN201 2.8 42.3 1.0 CE1 B:HIS93 3.0 42.6 1.0 C4D B:HNN201 3.1 42.5 1.0 C1C B:HNN201 3.1 44.3 1.0 C4B B:HNN201 3.1 38.2 1.0 CD2 B:HIS93 3.2 40.4 1.0 C1A B:HNN201 3.2 36.6 1.0 CD1 B:HNN201 3.4 38.7 1.0 CB1 B:HNN201 3.7 43.1 1.0 CB2 B:HNN201 3.8 40.8 1.0 CD2 B:HNN201 3.8 36.8 1.0 C2D B:HNN201 4.0 46.7 1.0 C3A B:HNN201 4.0 41.9 1.0 C3C B:HNN201 4.0 45.6 1.0 C2B B:HNN201 4.0 41.9 1.0 C2C B:HNN201 4.2 46.0 1.0 C3D B:HNN201 4.2 44.5 1.0 ND1 B:HIS93 4.2 36.9 1.0 C3B B:HNN201 4.2 42.0 1.0 C2A B:HNN201 4.2 38.1 1.0 CG B:HIS93 4.3 40.9 1.0 CG2 B:VAL68 4.6 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.