Fluorine in PDB 5o4l: Crystal Structure of P450 CYP121 in Complex with Compound 6A.

All present enzymatic activity of Crystal Structure of P450 CYP121 in Complex with Compound 6A.:
1.14.21.9;

The structure of Crystal Structure of P450 CYP121 in Complex with Compound 6A., PDB code: 5o4l was solved by C.W.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.14 / 1.64
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.530, 77.530, 264.950, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 19

The structure of Crystal Structure of P450 CYP121 in Complex with Compound 6A. also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of P450 CYP121 in Complex with Compound 6A. (pdb code 5o4l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of P450 CYP121 in Complex with Compound 6A., PDB code: 5o4l:

Fluorine binding site 1 out of 1 in the Crystal Structure of P450 CYP121 in Complex with Compound 6A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P450 CYP121 in Complex with Compound 6A. within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:67.5 occ:1.00 F21 A:9KB403 0.0 67.5 1.0 C20 A:9KB403 1.3 47.2 1.0 C19 A:9KB403 2.3 51.8 1.0 C22 A:9KB403 2.4 36.3 1.0 O A:HOH871 2.6 36.8 1.0 CE2 A:PHE168 3.1 17.2 1.0 CZ A:PHE168 3.5 20.3 1.0 C18 A:9KB403 3.6 49.0 1.0 C23 A:9KB403 3.6 35.6 1.0 CB A:ALA167 3.7 16.3 1.0 O A:HOH704 4.0 27.2 1.0 CD2 A:PHE168 4.0 17.1 1.0 C17 A:9KB403 4.1 45.8 1.0 O A:HOH655 4.2 27.8 1.0 CA A:GLY232 4.3 15.0 1.0 CD2 A:LEU164 4.5 25.1 1.0 CE1 A:PHE168 4.6 22.4 1.0 C A:GLY232 4.8 14.1 1.0 O A:VAL228 4.8 15.4 1.0 O A:ALA167 4.9 14.7 1.0 CA A:ALA167 4.9 13.2 1.0 C A:ALA167 4.9 15.1 1.0 O A:HOH674 4.9 21.7 1.0 CZ3 A:TRP182 4.9 20.5 1.0 CG A:PHE168 5.0 13.2 1.0

I.M.Taban, H.E.A.E.Elshihawy, B.Torun, B.Zucchini, C.J.Williamson, D.Altuwairigi, A.S.T.Ngu, K.J.Mclean, C.W.Levy, S.Sood, L.B.Marino, A.W.Munro, L.P.S.De Carvalho, C.Simons. Novel Aryl Substituted Pyrazoles As Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem. V. 60 10257 2017.
ISSN: ISSN 1520-4804
PubMed: 29185746
DOI: 10.1021/ACS.JMEDCHEM.7B01562