Chlorine 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:

Fluorine	(F)	3 atoms
Iron	(Fe)	3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Midazolam-Bound Human CYP3A4, PDB code: 5te8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602 b:34.9 occ:1.00 CLAC A:08J602 0.0 34.9 1.0 CAP A:08J602 1.8 33.2 1.0 CAK A:08J602 2.7 32.5 1.0 CAH A:08J602 2.8 33.2 1.0 CG2 A:THR309 3.0 33.7 1.0 CG2 A:ILE369 3.7 26.5 1.0 CB A:ILE369 3.8 26.8 1.0 N A:ALA370 3.8 26.2 1.0 CD1 A:LEU482 3.8 40.7 1.0 CHB A:HEM601 3.9 22.9 1.0 C1B A:HEM601 3.9 23.2 1.0 C2B A:HEM601 4.0 23.3 1.0 CAU A:08J602 4.0 33.6 1.0 CAI A:08J602 4.1 32.8 1.0 CMB A:HEM601 4.1 22.6 1.0 CB A:THR309 4.1 34.5 1.0 C A:ILE369 4.2 26.4 1.0 CA A:ALA370 4.2 26.6 1.0 CB A:ALA370 4.3 26.4 1.0 C4A A:HEM601 4.4 23.0 1.0 CA A:ILE369 4.5 27.2 1.0 NB A:HEM601 4.6 23.5 1.0 CAV A:08J602 4.6 33.6 1.0 O A:HOH732 4.6 30.0 1.0 C3B A:HEM601 4.6 24.1 1.0 O A:ILE369 4.7 25.4 1.0 C3A A:HEM601 4.8 23.2 1.0 CG1 A:ILE369 4.9 27.8 1.0 C4B A:HEM601 5.0 24.2 1.0 CMA A:HEM601 5.0 23.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602 b:42.7 occ:1.00 CLAC B:08J602 0.0 42.7 1.0 CAP B:08J602 1.8 42.4 1.0 CAK B:08J602 2.7 40.9 1.0 CAH B:08J602 2.8 42.6 1.0 CG2 B:THR309 3.4 44.3 1.0 N B:ALA370 3.4 42.0 1.0 CD1 B:LEU482 3.7 41.1 1.0 CB B:ILE369 3.7 40.5 1.0 C B:ILE369 3.7 40.9 1.0 CG2 B:ILE369 3.7 39.5 1.0 CA B:ALA370 3.8 42.0 1.0 CB B:ALA370 3.9 40.9 1.0 CHB B:HEM601 4.0 35.4 1.0 CAU B:08J602 4.1 40.4 1.0 CAI B:08J602 4.1 42.4 1.0 C1B B:HEM601 4.1 36.3 1.0 C2B B:HEM601 4.2 37.7 1.0 O B:ILE369 4.2 40.7 1.0 CMB B:HEM601 4.3 37.1 1.0 CA B:ILE369 4.3 40.8 1.0 CB B:THR309 4.3 45.6 1.0 C4A B:HEM601 4.4 34.7 1.0 CAV B:08J602 4.6 41.2 1.0 CG B:LEU482 4.7 44.9 1.0 NB B:HEM601 4.7 37.2 1.0 C3A B:HEM601 4.9 33.8 1.0 C3B B:HEM601 4.9 38.5 1.0 CG1 B:ILE369 5.0 41.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602 b:0.7 occ:1.00 CLAC C:08J602 0.0 0.7 1.0 CAP C:08J602 1.8 97.5 1.0 CD1 C:ILE369 2.0 72.6 1.0 CAH C:08J602 2.7 95.2 1.0 CAK C:08J602 2.8 91.4 1.0 CG2 C:THR309 2.9 64.0 1.0 CG1 C:ILE369 2.9 77.3 1.0 C1B C:HEM601 3.3 65.8 1.0 C2B C:HEM601 3.5 67.5 1.0 NB C:HEM601 3.5 63.8 1.0 CB C:THR309 3.6 65.7 1.0 CHB C:HEM601 3.7 64.4 1.0 C4B C:HEM601 3.8 64.5 1.0 C3B C:HEM601 3.8 67.2 1.0 CAI C:08J602 4.0 90.5 1.0 CAU C:08J602 4.0 87.9 1.0 C4A C:HEM601 4.1 62.9 1.0 CMB C:HEM601 4.1 67.7 1.0 OG1 C:THR309 4.2 65.5 1.0 O C:ALA305 4.3 64.6 1.0 CB C:ILE369 4.3 75.9 1.0 NA C:HEM601 4.4 62.0 1.0 FE C:HEM601 4.5 63.9 1.0 CAV C:08J602 4.6 88.1 1.0 CHC C:HEM601 4.7 63.4 1.0 CAB C:HEM601 4.7 70.5 1.0 CD1 C:LEU482 4.8 73.2 1.0 CA C:THR309 5.0 68.1 1.0 C3A C:HEM601 5.0 62.7 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