Fluorine in PDB 6ma7: Human CYP3A4 Bound to An Inhibitor Fluconazole

All present enzymatic activity of Human CYP3A4 Bound to An Inhibitor Fluconazole:
1.14.14.55; 1.14.14.56;

The structure of Human CYP3A4 Bound to An Inhibitor Fluconazole, PDB code: 6ma7 was solved by I.F.Sevrioukova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.50 / 2.09
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.378, 101.310, 127.319, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 25.1

The structure of Human CYP3A4 Bound to An Inhibitor Fluconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Human CYP3A4 Bound to An Inhibitor Fluconazole (pdb code 6ma7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human CYP3A4 Bound to An Inhibitor Fluconazole, PDB code: 6ma7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human CYP3A4 Bound to An Inhibitor Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human CYP3A4 Bound to An Inhibitor Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:50.8 occ:1.00 F1 A:TPF602 0.0 50.8 1.0 C11 A:TPF602 1.3 45.7 1.0 C12 A:TPF602 2.4 40.2 1.0 C10 A:TPF602 2.4 42.7 1.0 O A:ILE369 2.8 48.5 1.0 C A:ILE369 3.2 47.5 1.0 O A:HOH715 3.2 52.5 1.0 CD A:ARG212 3.3 54.5 1.0 CB A:ILE369 3.3 46.9 1.0 CD1 A:ILE369 3.4 41.8 1.0 CG1 A:ILE369 3.5 44.3 1.0 NH1 A:ARG212 3.5 56.1 1.0 C13 A:TPF602 3.6 46.8 1.0 C9 A:TPF602 3.6 44.0 1.0 N A:ALA370 3.7 48.7 1.0 CA A:ILE369 3.9 48.6 1.0 CA A:ALA370 4.1 47.4 1.0 CG2 A:THR309 4.1 39.0 1.0 C8 A:TPF602 4.2 40.1 1.0 NE A:ARG212 4.2 55.4 1.0 CZ A:ARG212 4.3 51.5 1.0 CG A:ARG212 4.4 53.5 1.0 CG2 A:ILE369 4.6 47.6 1.0 F2 A:TPF602 4.6 51.7 1.0 O A:HOH755 4.8 51.1 1.0 O A:HOH732 4.8 51.8 1.0 CB A:ALA370 4.9 41.1 1.0

Fluorine binding site 2 out of 2 in the Human CYP3A4 Bound to An Inhibitor Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human CYP3A4 Bound to An Inhibitor Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:51.7 occ:1.00 F2 A:TPF602 0.0 51.7 1.0 C13 A:TPF602 1.3 46.8 1.0 C12 A:TPF602 2.3 40.2 1.0 C8 A:TPF602 2.4 40.1 1.0 C2 A:TPF602 2.8 41.1 1.0 N4 A:TPF602 2.9 44.7 1.0 N6 A:TPF602 3.0 47.7 1.0 C1 A:TPF602 3.0 33.5 1.0 C7 A:TPF602 3.1 41.2 1.0 C6 A:TPF602 3.1 47.0 1.0 C4A A:HEM601 3.2 44.2 1.0 N5 A:TPF602 3.3 48.5 1.0 CHB A:HEM601 3.4 45.5 1.0 NA A:HEM601 3.5 45.2 1.0 C5 A:TPF602 3.5 36.9 1.0 C11 A:TPF602 3.6 45.7 1.0 C3A A:HEM601 3.6 42.5 1.0 C9 A:TPF602 3.6 44.0 1.0 CB A:ALA370 3.7 41.1 1.0 C1B A:HEM601 3.7 48.0 1.0 C1A A:HEM601 4.0 42.1 1.0 C2A A:HEM601 4.1 46.5 1.0 NB A:HEM601 4.1 43.4 1.0 C10 A:TPF602 4.1 42.7 1.0 N1 A:TPF602 4.2 49.9 1.0 CMA A:HEM601 4.2 39.9 1.0 O A:TPF602 4.2 49.3 1.0 FE A:HEM601 4.3 44.0 1.0 CA A:ALA370 4.5 47.4 1.0 C2B A:HEM601 4.6 47.3 1.0 F1 A:TPF602 4.6 50.8 1.0 C3 A:TPF602 4.9 45.8 1.0 N A:ALA370 4.9 48.7 1.0 CHA A:HEM601 5.0 42.5 1.0 C4B A:HEM601 5.0 47.0 1.0

I.Sevrioukova, I.F.Sevrioukova. N/A N/A.
ISSN: ISSN 0006-2960
PubMed: 30676743
DOI: 10.1021/ACS.BIOCHEM.8B01221