Chlorine in PDB 5ilm: H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety

The structure of H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety, PDB code: 5ilm was solved by B.Wang, L.M.Thomas, G.B.Richter-Addo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.70
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	90.599, 90.599, 45.121, 90.00, 90.00, 120.00
R / Rfree (%)	15.2 / 19.2

The structure of H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety (pdb code 5ilm). 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 H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety, PDB code: 5ilm:

Chlorine binding site 1 out of 1 in the H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of H64A Sperm Whale Myoglobin with A Fe-Chlorophenyl Moiety within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.1 occ:0.80 CL1 A:4HE201 0.0 18.1 0.8 C4 A:4HE201 1.8 16.3 0.8 C3 A:4HE201 2.7 15.3 0.8 C5 A:4HE201 2.8 13.7 0.8 CD1 A:LEU29 3.5 11.8 1.0 CB A:ALA64 3.7 13.4 1.0 CE2 A:PHE43 3.7 24.5 1.0 CD2 A:LEU29 3.8 12.4 1.0 CE2 A:PHE46 3.8 21.6 1.0 CD1 A:LEU61 3.9 12.1 0.5 C2 A:4HE201 4.0 14.3 0.8 CZ A:PHE43 4.0 22.5 1.0 C6 A:4HE201 4.1 11.8 0.8 CD2 A:PHE46 4.1 23.0 1.0 CG A:LEU29 4.2 11.1 1.0 CZ A:PHE33 4.2 17.1 1.0 CD2 A:PHE43 4.3 25.7 1.0 C1 A:4HE201 4.6 11.5 0.8 CE2 A:PHE33 4.7 16.5 1.0 CZ A:PHE46 4.8 22.5 1.0 CE1 A:PHE43 4.9 21.7 1.0 C A:ALA64 4.9 11.0 1.0 CA A:ALA64 4.9 12.8 1.0 CG2 A:VAL68 5.0 13.8 1.0 CB A:LEU29 5.0 9.8 1.0

B.Wang, L.M.Thomas, G.B.Richter-Addo. Organometallic Myoglobins: Formation of Fe-Carbon Bonds and Distal Pocket Effects on Aryl Ligand Conformations. J. Inorg. Biochem. V. 164 1 2016.
ISSN: ISSN 1873-3344
PubMed: 27687333
DOI: 10.1016/J.JINORGBIO.2016.06.028