Chlorine in PDB 5tds: Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)

The structure of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH), PDB code: 5tds was solved by J.F.Acheson, B.G.Fox, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.78 / 1.72
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	169.386, 176.906, 55.944, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 17.3

The structure of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) also contains other interesting chemical elements:

Magnesium	(Mg)	9 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) (pdb code 5tds). 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 Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH), PDB code: 5tds:

Chlorine binding site 1 out of 1 in the Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Toluene Bound in the Resting Active Site of Toluene 4-Monooxygenase (T4MOH) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl506 b:16.6 occ:1.00 O D:HOH949 3.1 26.2 1.0 NE D:ARG339 3.2 9.2 1.0 N D:ASP482 3.4 10.2 1.0 CA D:LYS481 3.6 11.0 1.0 CZ D:PHE486 3.7 18.9 1.0 CB D:LYS481 3.7 13.8 1.0 CE2 D:PHE486 3.7 20.8 1.0 NH1 D:ARG339 3.8 10.2 1.0 CZ D:ARG339 3.9 8.9 1.0 C D:LYS481 4.0 9.9 1.0 CD D:ARG339 4.1 8.7 1.0 CG D:LYS481 4.2 20.9 1.0 O D:HOH875 4.4 39.1 1.0 CB D:ASP482 4.4 11.9 1.0 O D:HOH609 4.5 43.6 1.0 CA D:ASP482 4.5 10.8 1.0 O D:HOH628 4.5 38.3 1.0 CG D:ARG339 4.7 6.8 1.0 O D:GLY480 4.8 9.8 1.0 CE1 D:PHE486 4.9 16.5 1.0 O D:HOH1002 4.9 22.3 1.0 N D:LYS481 4.9 8.9 1.0 CD2 D:PHE486 5.0 20.1 1.0

J.F.Acheson, L.J.Bailey, T.C.Brunold, B.G.Fox. In-Crystal Reaction Cycle of A Toluene-Bound Diiron Hydroxylase. Nature V. 544 191 2017.
ISSN: ESSN 1476-4687
PubMed: 28346937
DOI: 10.1038/NATURE21681