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Fluorine in PDB 6h1o: Structure of the BM3 Heme Domain in Complex with Voriconazole

Enzymatic activity of Structure of the BM3 Heme Domain in Complex with Voriconazole

All present enzymatic activity of Structure of the BM3 Heme Domain in Complex with Voriconazole:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the BM3 Heme Domain in Complex with Voriconazole, PDB code: 6h1o was solved by L.N.Jeffreys, A.W.M.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.63 / 1.73
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.853, 150.009, 61.069, 90.00, 96.85, 90.00
R / Rfree (%) 16.1 / 20

Other elements in 6h1o:

The structure of Structure of the BM3 Heme Domain in Complex with Voriconazole also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the BM3 Heme Domain in Complex with Voriconazole (pdb code 6h1o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of the BM3 Heme Domain in Complex with Voriconazole, PDB code: 6h1o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6h1o

Go back to Fluorine Binding Sites List in 6h1o
Fluorine binding site 1 out of 6 in the Structure of the BM3 Heme Domain in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the BM3 Heme Domain in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:32.6
occ:1.00
 F1 A:VOR502 0.0 32.6 1.0
C16 A:VOR502 1.4 35.6 1.0
C19 A:VOR502 2.4 27.8 1.0
C13 A:VOR502 2.4 28.8 1.0
C14 A:VOR502 2.9 25.9 1.0
C12 A:VOR502 2.9 27.3 1.0
C10 A:VOR502 3.0 29.2 1.0
C21 A:VOR502 3.4 27.8 1.0
C11 A:VOR502 3.4 28.5 1.0
N5 A:VOR502 3.6 29.7 1.0
C22 A:VOR502 3.7 28.3 1.0
C17 A:VOR502 3.7 22.4 1.0
CD2 A:LEU75 3.9 22.9 1.0
CD2 A:LEU437 4.0 40.0 1.0
C20 A:VOR502 4.2 22.1 1.0
CG2 A:VAL78 4.2 23.3 1.0
O4 A:VOR502 4.3 24.8 1.0
C15 A:VOR502 4.4 23.1 1.0
N6 A:VOR502 4.4 25.2 1.0
CG1 A:VAL87 4.6 20.5 1.0
N8 A:VOR502 4.7 34.3 1.0
F3 A:VOR502 4.7 29.9 1.0
N7 A:VOR502 4.9 33.3 1.0
C1 A:GOL508 5.0 44.0 1.0
CB A:LEU437 5.0 36.0 1.0
C3 A:GOL508 5.0 50.4 1.0

Fluorine binding site 2 out of 6 in 6h1o

Go back to Fluorine Binding Sites List in 6h1o
Fluorine binding site 2 out of 6 in the Structure of the BM3 Heme Domain in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the BM3 Heme Domain in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:28.9
occ:1.00
 F2 A:VOR502 0.0 28.9 1.0
C18 A:VOR502 1.4 18.9 1.0
C23 A:VOR502 2.1 17.4 1.0
C15 A:VOR502 2.5 23.1 1.0
OG1 A:THR268 3.0 16.5 1.0
C11 A:VOR502 3.1 28.5 1.0
O4 A:VOR502 3.2 24.8 1.0
CG2 A:THR268 3.2 19.7 1.0
O A:ALA264 3.3 16.7 1.0
N9 A:VOR502 3.4 19.2 1.0
N A:THR268 3.4 16.7 1.0
CA A:ALA264 3.6 16.8 1.0
CB A:THR268 3.6 18.0 1.0
N6 A:VOR502 3.7 25.2 1.0
C10 A:VOR502 3.7 29.2 1.0
C A:ALA264 3.8 18.6 1.0
CB A:GLU267 3.9 20.3 1.0
C24 A:VOR502 4.0 21.8 1.0
CA A:THR268 4.1 15.3 1.0
OE1 A:GLU267 4.1 43.1 1.0
O A:HOH714 4.2 17.3 1.0
O A:ILE263 4.2 18.9 1.0
CB A:ALA264 4.3 16.2 1.0
N A:GLU267 4.3 16.7 1.0
C A:GLU267 4.4 19.3 1.0
C14 A:VOR502 4.4 25.9 1.0
CA A:GLU267 4.4 18.4 1.0
CG2 A:THR438 4.5 31.7 1.0
N A:ALA264 4.6 16.8 1.0
C13 A:VOR502 4.7 28.8 1.0
C17 A:VOR502 4.7 22.4 1.0
C A:ILE263 4.8 16.3 1.0
CG A:GLU267 4.8 29.3 1.0
C12 A:VOR502 4.8 27.3 1.0
CD A:GLU267 4.9 39.5 1.0

Fluorine binding site 3 out of 6 in 6h1o

Go back to Fluorine Binding Sites List in 6h1o
Fluorine binding site 3 out of 6 in the Structure of the BM3 Heme Domain in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the BM3 Heme Domain in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:29.9
occ:1.00
 F3 A:VOR502 0.0 29.9 1.0
C22 A:VOR502 1.4 28.3 1.0
C19 A:VOR502 2.4 27.8 1.0
C20 A:VOR502 2.4 22.1 1.0
CG A:PHE82 3.0 20.7 1.0
CD2 A:PHE82 3.0 24.9 1.0
O A:HOH748 3.1 17.1 1.0
CB A:PHE82 3.3 16.9 1.0
CB A:VAL87 3.5 16.1 1.0
CD1 A:PHE82 3.6 21.6 1.0
C16 A:VOR502 3.6 35.6 1.0
C17 A:VOR502 3.7 22.4 1.0
CE2 A:PHE82 3.7 26.6 1.0
CG2 A:THR260 3.7 15.6 1.0
CG2 A:VAL87 3.7 19.5 1.0
OG1 A:THR260 3.8 16.9 1.0
CG2 A:THR88 3.9 21.2 1.0
CE1 A:PHE82 4.1 25.3 1.0
C13 A:VOR502 4.1 28.8 1.0
CZ A:PHE82 4.1 25.4 1.0
CB A:THR260 4.2 15.7 1.0
CG1 A:VAL87 4.3 20.5 1.0
CA A:THR260 4.4 15.1 1.0
OG1 A:THR88 4.4 18.2 1.0
CA A:VAL87 4.6 16.2 1.0
F1 A:VOR502 4.7 32.6 1.0
N A:THR88 4.8 17.1 1.0
CB A:THR88 4.8 19.5 1.0
CA A:PHE82 4.8 19.8 1.0
N A:VAL87 4.8 14.8 1.0
C A:VAL87 4.9 19.0 1.0

Fluorine binding site 4 out of 6 in 6h1o

Go back to Fluorine Binding Sites List in 6h1o
Fluorine binding site 4 out of 6 in the Structure of the BM3 Heme Domain in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the BM3 Heme Domain in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:24.8
occ:1.00
 F1 B:VOR502 0.0 24.8 1.0
C16 B:VOR502 1.4 19.5 1.0
C19 B:VOR502 2.3 25.1 1.0
C13 B:VOR502 2.4 23.6 1.0
C14 B:VOR502 2.9 22.7 1.0
C12 B:VOR502 3.0 23.2 1.0
C10 B:VOR502 3.0 23.8 1.0
N7 B:VOR502 3.4 27.9 1.0
C11 B:VOR502 3.4 21.2 1.0
N5 B:VOR502 3.5 25.6 1.0
CD2 B:LEU75 3.6 21.5 1.0
C22 B:VOR502 3.6 28.9 1.0
C17 B:VOR502 3.7 20.5 1.0
CD2 B:LEU437 3.8 36.1 1.0
C20 B:VOR502 4.1 22.6 1.0
CG2 B:VAL78 4.2 29.3 1.0
CG1 B:VAL87 4.3 20.1 1.0
N6 B:VOR502 4.3 22.6 1.0
C15 B:VOR502 4.3 18.3 1.0
O4 B:VOR502 4.4 19.6 1.0
F3 B:VOR502 4.7 26.8 1.0
C25 B:VOR502 4.7 26.6 1.0
CB B:LEU437 4.8 31.2 1.0
C21 B:VOR502 4.9 27.6 1.0
CG B:LEU437 4.9 40.1 1.0
CG B:LEU75 5.0 23.3 1.0

Fluorine binding site 5 out of 6 in 6h1o

Go back to Fluorine Binding Sites List in 6h1o
Fluorine binding site 5 out of 6 in the Structure of the BM3 Heme Domain in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the BM3 Heme Domain in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:21.6
occ:1.00
 F2 B:VOR502 0.0 21.6 1.0
C18 B:VOR502 1.4 15.6 1.0
C23 B:VOR502 2.2 16.0 1.0
C15 B:VOR502 2.5 18.3 1.0
C11 B:VOR502 3.0 21.2 1.0
O4 B:VOR502 3.0 19.6 1.0
OG1 B:THR268 3.0 15.4 1.0
CG2 B:THR268 3.2 15.0 1.0
O B:ALA264 3.3 14.8 1.0
N B:THR268 3.4 13.8 1.0
N9 B:VOR502 3.5 14.1 1.0
CA B:ALA264 3.6 14.5 1.0
CB B:THR268 3.6 15.1 1.0
C10 B:VOR502 3.6 23.8 1.0
N6 B:VOR502 3.7 22.6 1.0
C B:ALA264 3.8 16.1 1.0
CB B:GLU267 3.8 19.1 1.0
C24 B:VOR502 4.0 21.3 1.0
OE1 B:GLU267 4.0 29.0 1.0
CA B:THR268 4.1 15.3 1.0
O B:ILE263 4.2 16.9 1.0
O B:HOH701 4.3 16.9 1.0
CG2 B:THR438 4.3 19.8 1.0
C14 B:VOR502 4.3 22.7 1.0
C B:GLU267 4.3 18.2 1.0
N B:GLU267 4.3 13.9 1.0
CB B:ALA264 4.3 16.0 1.0
CA B:GLU267 4.4 16.1 1.0
N B:ALA264 4.6 18.7 1.0
C13 B:VOR502 4.6 23.6 1.0
C12 B:VOR502 4.7 23.2 1.0
CG B:GLU267 4.7 30.1 1.0
C17 B:VOR502 4.7 20.5 1.0
CD B:GLU267 4.8 29.6 1.0
C B:ILE263 4.8 17.0 1.0

Fluorine binding site 6 out of 6 in 6h1o

Go back to Fluorine Binding Sites List in 6h1o
Fluorine binding site 6 out of 6 in the Structure of the BM3 Heme Domain in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the BM3 Heme Domain in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:26.8
occ:1.00
 F3 B:VOR502 0.0 26.8 1.0
C22 B:VOR502 1.4 28.9 1.0
C19 B:VOR502 2.3 25.1 1.0
C20 B:VOR502 2.4 22.6 1.0
O B:HOH755 3.0 18.0 1.0
CG B:PHE82 3.2 20.6 1.0
CB B:VAL87 3.4 15.5 1.0
CB B:PHE82 3.5 19.9 1.0
CD1 B:PHE82 3.5 22.9 1.0
C16 B:VOR502 3.6 19.5 1.0
CD2 B:PHE82 3.6 31.3 1.0
C17 B:VOR502 3.7 20.5 1.0
OG1 B:THR260 3.7 14.3 1.0
CG2 B:THR88 3.8 19.8 1.0
CG2 B:THR260 3.8 16.2 1.0
CG2 B:VAL87 3.9 14.5 1.0
CG1 B:VAL87 4.1 20.1 1.0
C13 B:VOR502 4.1 23.6 1.0
CE1 B:PHE82 4.2 21.5 1.0
CE2 B:PHE82 4.2 34.7 1.0
CB B:THR260 4.2 15.6 1.0
OG1 B:THR88 4.3 16.9 1.0
CA B:THR260 4.4 14.3 1.0
CZ B:PHE82 4.5 27.4 1.0
CA B:VAL87 4.5 14.4 1.0
N B:THR88 4.5 15.4 1.0
CB B:THR88 4.7 13.8 1.0
F1 B:VOR502 4.7 24.8 1.0
N B:VAL87 4.7 13.7 1.0
C B:VAL87 4.8 17.8 1.0
CA B:PHE82 5.0 17.3 1.0

Reference:

L.N.Jeffreys, H.Poddar, M.Golovanova, C.W.Levy, H.M.Girvan, K.J.Mclean, M.W.Voice, D.Leys, A.W.Munro. Novel Insights Into P450 BM3 Interactions with Fda-Approved Antifungal Azole Drugs. Sci Rep V. 9 1577 2019.
ISSN: ESSN 2045-2322
PubMed: 30733479
DOI: 10.1038/S41598-018-37330-Y
Page generated: Thu Aug 1 20:51:30 2024

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