Chlorine in PDB 7v44: Crystal Structure of Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene.

The structure of Crystal Structure of Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene., PDB code: 7v44 was solved by L.L.Zhang, J.W.Huang, W.D.Liu, C.C.Chen, R.T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.19 / 1.42
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.063, 111.063, 80.57, 90, 90, 120
R / Rfree (%)	14.9 / 17.2

The structure of Crystal Structure of Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene. also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene. (pdb code 7v44). 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 Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene., PDB code: 7v44:

Chlorine binding site 1 out of 1 in the Crystal Structure of Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene.


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 Class I P450 Monooxygenase (P450TOL) From Rhodococcus Coprophilus Tc-2 in Complex with Meta-Chlorotoluene. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:29.5 occ:1.00 CL A:C3U502 0.0 29.5 1.0 CAC A:C3U502 1.5 25.1 1.0 CAF A:C3U502 2.5 21.4 1.0 CAB A:C3U502 2.5 21.3 1.0 CAE A:C3U502 3.0 21.9 1.0 CB A:ALA275 3.4 16.0 1.0 CG A:PRO114 3.7 9.8 1.0 CAD A:C3U502 3.7 19.9 1.0 CAH A:C3U502 3.8 23.5 1.0 CA A:ALA275 3.9 13.6 1.0 CD A:PRO114 4.0 8.8 1.0 CAG A:C3U502 4.3 23.4 1.0 C2D A:HEM501 4.3 9.6 1.0 CMD A:HEM501 4.3 11.5 1.0 C3D A:HEM501 4.4 10.4 1.0 CAD A:HEM501 4.6 9.5 1.0 N A:ALA275 4.8 12.1 1.0 CB A:ALA112 4.9 12.2 1.0 CB A:ALA279 5.0 16.2 1.0 C A:ALA275 5.0 15.3 1.0

C.C.Chen, M.Dai, L.Zhang, J.Zhao, W.Zeng, M.Shi, J.W.Huang, W.Liu, R.T.Guo, A.Li. Molecular Basis For A Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis V. 12 2831 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.1C05845