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

Protein crystallography data

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

Other elements in 5te8:

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

Chlorine Binding Sites:

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 5te8

Go back to Chlorine Binding Sites List in 5te8
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 5te8

Go back to Chlorine Binding Sites List in 5te8
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 5te8

Go back to Chlorine Binding Sites List in 5te8
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

Reference:

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
Page generated: Sat Dec 12 12:28:15 2020

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