Fluorine in PDB 5te8: Crystal Structure of the Midazolam-Bound Human CYP3A4

The structure of Crystal Structure of the Midazolam-Bound Human CYP3A4, PDB code: 5te8 was solved by I.Sevrioukova, T.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.34 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.289, 117.980, 205.649, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 29.2

The structure of Crystal Structure of the Midazolam-Bound Human CYP3A4 also contains other interesting chemical elements:

Iron	(Fe)	3 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Midazolam-Bound Human CYP3A4 (pdb code 5te8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Midazolam-Bound Human CYP3A4, PDB code: 5te8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Midazolam-Bound Human CYP3A4


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 the Midazolam-Bound Human CYP3A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:37.4 occ:1.00 FAB A:08J602 0.0 37.4 1.0 CAQ A:08J602 1.3 36.7 1.0 CAF A:08J602 2.4 37.5 1.0 CAT A:08J602 2.4 35.2 1.0 CAO A:08J602 2.8 34.0 1.0 CAU A:08J602 2.9 33.6 1.0 CAK A:08J602 3.3 32.5 1.0 CB A:LEU216 3.5 35.4 1.0 CAV A:08J602 3.6 33.6 1.0 O A:HOH749 3.6 29.0 1.0 CAD A:08J602 3.6 37.1 1.0 CAG A:08J602 3.6 35.4 1.0 CD1 A:LEU216 3.7 35.7 1.0 NAM A:08J602 3.9 34.3 1.0 CD1 A:LEU482 4.1 40.7 1.0 NAW A:08J602 4.1 33.8 1.0 CAE A:08J602 4.1 36.0 1.0 CAP A:08J602 4.1 33.2 1.0 CG A:LEU216 4.3 35.8 1.0 O A:HOH716 4.3 20.3 1.0 CAI A:08J602 4.3 32.8 1.0 CAH A:08J602 4.6 33.2 1.0 CA A:LEU216 4.6 34.1 1.0 O A:LEU216 4.6 30.9 1.0 CAR A:08J602 4.6 35.2 1.0 C A:LEU216 4.6 32.6 1.0 CAS A:08J602 4.7 34.3 1.0 CAA A:08J602 4.9 34.8 1.0 CD2 A:LEU482 5.0 42.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Midazolam-Bound Human CYP3A4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Midazolam-Bound Human CYP3A4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:44.3 occ:1.00 FAB B:08J602 0.0 44.3 1.0 CAQ B:08J602 1.3 41.4 1.0 CAF B:08J602 2.4 40.4 1.0 CAT B:08J602 2.4 40.4 1.0 CAO B:08J602 2.8 39.9 1.0 CB B:LEU216 3.0 40.2 1.0 CAU B:08J602 3.1 40.4 1.0 O B:HOH735 3.5 21.5 1.0 CAK B:08J602 3.5 40.9 1.0 CD1 B:LEU216 3.6 41.7 1.0 CAD B:08J602 3.6 40.3 1.0 CAG B:08J602 3.6 40.0 1.0 CAV B:08J602 3.7 41.2 1.0 NAM B:08J602 3.8 39.5 1.0 O B:HOH712 3.8 38.9 1.0 CG B:LEU216 3.8 40.7 1.0 CD1 B:LEU482 4.1 41.1 1.0 CAE B:08J602 4.1 40.5 1.0 CA B:LEU216 4.1 39.5 1.0 NAW B:08J602 4.2 40.9 1.0 C B:LEU216 4.3 37.6 1.0 O B:LEU216 4.4 35.4 1.0 CAP B:08J602 4.5 42.4 1.0 CD2 B:LEU482 4.6 45.2 1.0 CAI B:08J602 4.6 42.4 1.0 CAS B:08J602 4.6 40.4 1.0 N B:LEU216 4.7 42.9 1.0 CAR B:08J602 4.8 40.9 1.0 N B:ASP217 4.8 37.6 1.0 CAL B:08J602 4.9 39.1 1.0 CAH B:08J602 4.9 42.6 1.0 CG B:LEU482 4.9 44.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Midazolam-Bound Human CYP3A4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Midazolam-Bound Human CYP3A4 within 5.0Å range: probe atom residue distance (Å) B Occ C:F602 b:77.3 occ:1.00 FAB C:08J602 0.0 77.3 1.0 CAQ C:08J602 1.3 78.0 1.0 CAT C:08J602 2.4 80.1 1.0 CAF C:08J602 2.4 75.4 1.0 CAO C:08J602 2.8 84.8 1.0 CAU C:08J602 2.9 87.9 1.0 CB C:LEU216 3.2 50.7 1.0 CD1 C:LEU216 3.2 54.0 1.0 CAK C:08J602 3.3 91.4 1.0 CAG C:08J602 3.6 79.4 1.0 CAD C:08J602 3.6 73.6 1.0 CAV C:08J602 3.7 88.1 1.0 CG C:LEU216 3.8 51.7 1.0 NAM C:08J602 3.8 86.4 1.0 CAE C:08J602 4.1 76.4 1.0 NAW C:08J602 4.2 88.2 1.0 CD1 C:LEU482 4.2 73.2 1.0 CAP C:08J602 4.2 97.5 1.0 O C:HOH707 4.2 34.9 1.0 CA C:LEU216 4.4 48.9 1.0 CAI C:08J602 4.5 90.5 1.0 C C:LEU216 4.5 47.4 1.0 O C:LEU216 4.7 47.3 1.0 CAH C:08J602 4.7 95.2 1.0 CAS C:08J602 4.7 90.3 1.0 CD2 C:LEU216 4.9 51.7 1.0 CAR C:08J602 4.9 87.3 1.0 CAL C:08J602 4.9 88.9 1.0

I.F.Sevrioukova, T.L.Poulos. Structural Basis For Regiospecific Midazolam Oxidation By Human Cytochrome P450 3A4. Proc. Natl. Acad. Sci. V. 114 486 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28031486
DOI: 10.1073/PNAS.1616198114