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Fluorine in PDB 6h1s: Structure of the BM3 Heme Domain in Complex with Fluconazole

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

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

Protein crystallography data

The structure of Structure of the BM3 Heme Domain in Complex with Fluconazole, PDB code: 6h1s 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) 73.35 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 60.937, 119.291, 146.494, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 21.4

Other elements in 6h1s:

The structure of Structure of the BM3 Heme Domain in Complex with Fluconazole 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 Fluconazole (pdb code 6h1s). 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 Fluconazole, PDB code: 6h1s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6h1s

Go back to Fluorine Binding Sites List in 6h1s
Fluorine binding site 1 out of 6 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


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 Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:45.1
occ:1.00
 F1 A:TPF501 0.0 45.1 1.0
C11 A:TPF501 1.4 37.4 1.0
C12 A:TPF501 2.3 41.1 1.0
C10 A:TPF501 2.4 34.1 1.0
CG2 A:VAL78 3.2 36.1 1.0
CD1 A:LEU437 3.3 36.7 1.0
O A:ALA74 3.4 32.0 1.0
C A:ALA74 3.5 24.7 1.0
CG1 A:VAL78 3.6 42.2 1.0
C13 A:TPF501 3.6 35.7 1.0
C9 A:TPF501 3.7 35.5 1.0
N A:LEU75 3.8 25.5 1.0
CB A:ALA74 3.8 30.4 1.0
CA A:LEU75 3.9 27.5 1.0
CD2 A:LEU75 3.9 27.4 1.0
CB A:VAL78 4.0 35.2 1.0
C8 A:TPF501 4.2 32.0 1.0
CA A:ALA74 4.2 27.7 1.0
CG A:LEU75 4.4 26.9 1.0
F2 A:TPF501 4.6 38.4 1.0
CG A:LEU437 4.6 34.1 1.0
CB A:LEU75 4.7 25.7 1.0
C A:LEU75 4.9 26.4 1.0
CD2 A:LEU437 5.0 30.7 1.0

Fluorine binding site 2 out of 6 in 6h1s

Go back to Fluorine Binding Sites List in 6h1s
Fluorine binding site 2 out of 6 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


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 Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:38.4
occ:1.00
 F2 A:TPF501 0.0 38.4 1.0
C13 A:TPF501 1.3 35.7 1.0
C12 A:TPF501 2.3 41.1 1.0
C8 A:TPF501 2.5 32.0 1.0
C5 A:TPF501 2.7 27.0 1.0
C1 A:TPF501 3.0 27.8 1.0
N1 A:TPF501 3.2 32.6 1.0
CZ A:PHE82 3.3 31.9 1.0
C3 A:TPF501 3.4 32.8 1.0
CE2 A:PHE82 3.5 33.6 1.0
N3 A:TPF501 3.5 28.2 1.0
C11 A:TPF501 3.6 37.4 1.0
C2 A:TPF501 3.7 31.9 1.0
C9 A:TPF501 3.7 35.5 1.0
N2 A:TPF501 3.7 26.5 1.0
C4 A:TPF501 3.8 30.6 1.0
N4 A:TPF501 4.1 26.7 1.0
C10 A:TPF501 4.2 34.1 1.0
O A:TPF501 4.2 35.2 1.0
CE1 A:PHE82 4.3 35.4 1.0
CG1 A:VAL87 4.4 32.6 1.0
F1 A:TPF501 4.6 45.1 1.0
CD2 A:PHE82 4.6 32.2 1.0
N6 A:TPF501 4.6 25.1 1.0
CG2 A:ILE263 4.8 28.3 1.0

Fluorine binding site 3 out of 6 in 6h1s

Go back to Fluorine Binding Sites List in 6h1s
Fluorine binding site 3 out of 6 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


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 Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:63.2
occ:0.50
 F1 B:TPF501 0.0 63.2 0.5
F1 B:TPF501 0.3 56.5 0.5
C11 B:TPF501 1.1 55.2 0.5
C11 B:TPF501 1.3 56.9 0.5
C12 B:TPF501 2.2 52.1 0.5
C10 B:TPF501 2.2 54.6 0.5
C10 B:TPF501 2.3 56.4 0.5
C12 B:TPF501 2.4 54.3 0.5
CE2 B:PHE82 2.6 62.2 1.0
CZ B:PHE82 3.1 50.8 1.0
CD2 B:PHE82 3.4 59.6 1.0
C13 B:TPF501 3.4 51.0 0.5
C9 B:TPF501 3.4 52.8 0.5
CG2 B:ILE263 3.6 32.2 1.0
C9 B:TPF501 3.6 54.7 0.5
C13 B:TPF501 3.6 51.5 0.5
CB B:ILE263 3.7 31.3 1.0
N B:ALA264 3.9 23.7 1.0
C8 B:TPF501 3.9 45.6 0.5
CE1 B:PHE82 4.0 52.1 1.0
C8 B:TPF501 4.2 46.7 0.5
O B:THR260 4.2 21.0 1.0
CG B:PHE82 4.3 46.0 1.0
CA B:ALA264 4.4 24.8 1.0
CB B:ALA264 4.4 25.8 1.0
C B:ILE263 4.5 26.6 1.0
F2 B:TPF501 4.5 44.9 0.5
CD1 B:PHE82 4.6 50.1 1.0
CD1 B:LEU437 4.7 71.3 1.0
CA B:ILE263 4.7 27.8 1.0
CG1 B:ILE263 4.7 35.4 1.0
F2 B:TPF501 4.7 44.3 0.5
CG1 B:VAL78 4.8 53.2 1.0
CA B:THR260 4.9 25.8 1.0

Fluorine binding site 4 out of 6 in 6h1s

Go back to Fluorine Binding Sites List in 6h1s
Fluorine binding site 4 out of 6 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


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 Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:56.5
occ:0.50
 F1 B:TPF501 0.0 56.5 0.5
F1 B:TPF501 0.3 63.2 0.5
C11 B:TPF501 1.3 55.2 0.5
C11 B:TPF501 1.6 56.9 0.5
C10 B:TPF501 2.3 54.6 0.5
C12 B:TPF501 2.4 52.1 0.5
C10 B:TPF501 2.5 56.4 0.5
CE2 B:PHE82 2.6 62.2 1.0
C12 B:TPF501 2.6 54.3 0.5
CZ B:PHE82 3.0 50.8 1.0
CD2 B:PHE82 3.3 59.6 1.0
CB B:ILE263 3.6 31.3 1.0
CG2 B:ILE263 3.6 32.2 1.0
C9 B:TPF501 3.6 52.8 0.5
C13 B:TPF501 3.7 51.0 0.5
N B:ALA264 3.8 23.7 1.0
C9 B:TPF501 3.8 54.7 0.5
CE1 B:PHE82 3.9 52.1 1.0
C13 B:TPF501 3.9 51.5 0.5
O B:THR260 4.0 21.0 1.0
C8 B:TPF501 4.1 45.6 0.5
CG B:PHE82 4.2 46.0 1.0
CB B:ALA264 4.3 25.8 1.0
CA B:ALA264 4.3 24.8 1.0
C8 B:TPF501 4.4 46.7 0.5
C B:ILE263 4.4 26.6 1.0
CD1 B:PHE82 4.4 50.1 1.0
CA B:ILE263 4.6 27.8 1.0
CA B:THR260 4.6 25.8 1.0
CG1 B:ILE263 4.6 35.4 1.0
C B:THR260 4.8 22.0 1.0
F2 B:TPF501 4.8 44.9 0.5
CG1 B:VAL78 4.9 53.2 1.0
CD1 B:LEU437 4.9 71.3 1.0
F2 B:TPF501 5.0 44.3 0.5
O B:ILE259 5.0 23.8 1.0

Fluorine binding site 5 out of 6 in 6h1s

Go back to Fluorine Binding Sites List in 6h1s
Fluorine binding site 5 out of 6 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


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 Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:44.3
occ:0.50
 F2 B:TPF501 0.0 44.3 0.5
F2 B:TPF501 0.3 44.9 0.5
C13 B:TPF501 1.3 51.5 0.5
C13 B:TPF501 1.5 51.0 0.5
C12 B:TPF501 2.4 54.3 0.5
C8 B:TPF501 2.4 46.7 0.5
C8 B:TPF501 2.4 45.6 0.5
C5 B:TPF501 2.6 37.3 0.5
C12 B:TPF501 2.6 52.1 0.5
C5 B:TPF501 2.7 38.5 0.5
C1 B:TPF501 2.8 38.5 0.5
C1 B:TPF501 2.9 41.0 0.5
C2 B:TPF501 3.1 40.7 0.5
CG2 B:THR438 3.2 42.1 1.0
C2 B:TPF501 3.3 45.3 0.5
N6 B:TPF501 3.3 26.1 0.5
N6 B:TPF501 3.4 25.9 0.5
N4 B:TPF501 3.5 31.4 0.5
N4 B:TPF501 3.5 32.2 0.5
C11 B:TPF501 3.6 56.9 0.5
CB B:LEU437 3.6 59.6 1.0
C9 B:TPF501 3.6 54.7 0.5
O B:HOH729 3.7 25.6 1.0
C9 B:TPF501 3.7 52.8 0.5
C11 B:TPF501 3.8 55.2 0.5
C10 B:TPF501 4.1 56.4 0.5
O B:TPF501 4.2 36.2 0.5
O B:LEU437 4.2 50.4 1.0
N1 B:TPF501 4.2 41.1 0.5
CD1 B:LEU437 4.2 71.3 1.0
C10 B:TPF501 4.3 54.6 0.5
O B:TPF501 4.3 40.1 0.5
N3 B:TPF501 4.3 41.4 0.5
C B:LEU437 4.4 46.3 1.0
CG2 B:THR268 4.5 28.7 1.0
N1 B:TPF501 4.5 47.3 0.5
OE1 B:GLU267 4.6 54.1 1.0
CG B:LEU437 4.6 69.2 1.0
CA B:LEU437 4.7 51.5 1.0
C7 B:TPF501 4.7 25.4 0.5
CB B:THR438 4.7 36.6 1.0
C7 B:TPF501 4.7 24.8 0.5
F1 B:TPF501 4.7 63.2 0.5
CB B:GLU267 4.8 31.2 1.0
C6 B:TPF501 4.8 33.0 0.5
C6 B:TPF501 4.8 34.2 0.5
N B:THR438 4.9 38.8 1.0
F1 B:TPF501 5.0 56.5 0.5

Fluorine binding site 6 out of 6 in 6h1s

Go back to Fluorine Binding Sites List in 6h1s
Fluorine binding site 6 out of 6 in the Structure of the BM3 Heme Domain in Complex with Fluconazole


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 Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:44.9
occ:0.50
 F2 B:TPF501 0.0 44.9 0.5
F2 B:TPF501 0.3 44.3 0.5
C13 B:TPF501 1.2 51.5 0.5
C13 B:TPF501 1.3 51.0 0.5
C12 B:TPF501 2.1 54.3 0.5
C12 B:TPF501 2.4 52.1 0.5
C8 B:TPF501 2.4 45.6 0.5
C8 B:TPF501 2.5 46.7 0.5
C5 B:TPF501 2.8 37.3 0.5
C5 B:TPF501 2.9 38.5 0.5
C1 B:TPF501 3.0 38.5 0.5
C1 B:TPF501 3.1 41.0 0.5
C2 B:TPF501 3.3 40.7 0.5
CG2 B:THR438 3.3 42.1 1.0
C11 B:TPF501 3.4 56.9 0.5
N6 B:TPF501 3.5 26.1 0.5
N6 B:TPF501 3.5 25.9 0.5
C2 B:TPF501 3.5 45.3 0.5
CB B:LEU437 3.6 59.6 1.0
N4 B:TPF501 3.6 31.4 0.5
C9 B:TPF501 3.6 54.7 0.5
C11 B:TPF501 3.6 55.2 0.5
C9 B:TPF501 3.7 52.8 0.5
N4 B:TPF501 3.7 32.2 0.5
O B:HOH729 3.7 25.6 1.0
C10 B:TPF501 4.0 56.4 0.5
CD1 B:LEU437 4.1 71.3 1.0
C10 B:TPF501 4.1 54.6 0.5
O B:TPF501 4.3 36.2 0.5
N1 B:TPF501 4.3 41.1 0.5
N3 B:TPF501 4.3 41.4 0.5
O B:LEU437 4.4 50.4 1.0
O B:TPF501 4.4 40.1 0.5
OE1 B:GLU267 4.4 54.1 1.0
C B:LEU437 4.5 46.3 1.0
CG B:LEU437 4.5 69.2 1.0
F1 B:TPF501 4.5 63.2 0.5
CG2 B:THR268 4.7 28.7 1.0
CA B:LEU437 4.7 51.5 1.0
CB B:GLU267 4.7 31.2 1.0
N1 B:TPF501 4.7 47.3 0.5
C7 B:TPF501 4.8 25.4 0.5
F1 B:TPF501 4.8 56.5 0.5
C7 B:TPF501 4.8 24.8 0.5
CB B:THR438 4.8 36.6 1.0
CA B:ALA264 4.9 24.8 1.0
C6 B:TPF501 4.9 33.0 0.5
N B:THR438 5.0 38.8 1.0
C6 B:TPF501 5.0 34.2 0.5

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 20:51:34 2024

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