Chlorine 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:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Sperm Whale Myoglobin (F46L/H64A Mutant) Reconstituted with Manganese Porphycene, PDB code: 8kfj:

Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl208 b:67.8 occ:1.00 O A:HOH378 3.3 66.8 1.0 N A:GLY124 3.5 50.7 1.0 N A:ALA127 3.6 48.3 1.0 CA A:GLY124 3.6 48.1 1.0 CB A:ALA127 3.7 45.4 1.0 CB A:ASP126 3.9 51.7 1.0 C A:GLY124 3.9 53.8 1.0 N A:ASP126 4.2 44.6 1.0 O A:GLY124 4.2 49.2 1.0 CA A:ALA127 4.3 41.8 1.0 O A:HOH373 4.4 73.7 1.0 CA A:ASP126 4.4 47.6 1.0 C A:ASP126 4.5 46.6 1.0 N A:ALA125 4.5 48.9 1.0 C A:PHE123 4.7 43.7 1.0 CD2 A:LEU9 4.8 48.2 1.0 O A:ASN122 4.8 58.6 1.0 CG A:ASP126 4.8 63.3 1.0 OD2 A:ASP126 4.9 68.0 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.