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Fluorine in PDB 5frb: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598, PDB code: 5frb was solved by T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 95.14 / 2.99
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 109.857, 109.857, 84.838, 90.00, 90.00, 120.00
R / Rfree (%) 25.8 / 28

Other elements in 5frb:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598 also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598 (pdb code 5frb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598, PDB code: 5frb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5frb

Go back to Fluorine Binding Sites List in 5frb
Fluorine binding site 1 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598


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 Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:0.6
occ:1.00
 FAC A:VT2590 0.0 0.6 1.0
CBF A:VT2590 1.4 0.9 1.0
CAJ A:VT2590 2.4 0.3 1.0
CAX A:VT2590 2.4 0.3 1.0
CB A:ALA303 3.6 0.2 1.0
CMD A:HEM580 3.6 0.6 1.0
CAU A:VT2590 3.6 0.8 1.0
CBJ A:VT2590 3.7 0.3 1.0
CG2 A:VAL135 3.7 0.8 1.0
CBN A:VT2590 4.1 0.0 1.0
O A:ALA303 4.1 0.8 1.0
C A:ALA303 4.2 0.3 1.0
C2D A:HEM580 4.3 0.8 1.0
CA A:ALA303 4.5 1.0 1.0
CE2 A:PHE130 4.6 0.6 1.0
CB A:ALA307 4.6 0.1 1.0
CHD A:HEM580 4.6 0.7 1.0
N A:LEU304 4.6 0.2 1.0
CG1 A:VAL135 4.7 0.4 1.0
CD2 A:LEU304 4.7 0.1 1.0
FAD A:VT2590 4.8 0.5 1.0
C1D A:HEM580 4.8 0.9 1.0
CB A:VAL135 4.8 0.5 1.0
CD2 A:PHE130 5.0 0.7 1.0

Fluorine binding site 2 out of 4 in 5frb

Go back to Fluorine Binding Sites List in 5frb
Fluorine binding site 2 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598


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 Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:0.5
occ:1.00
 FAD A:VT2590 0.0 0.5 1.0
CBJ A:VT2590 1.4 0.3 1.0
CBN A:VT2590 2.4 0.0 1.0
CAX A:VT2590 2.4 0.3 1.0
CAZ A:VT2590 2.4 0.7 1.0
NBD A:VT2590 2.6 0.2 1.0
CB A:ALA307 2.8 0.1 1.0
NBO A:VT2590 2.8 0.6 1.0
CBQ A:VT2590 2.8 0.4 1.0
FAF A:VT2590 3.0 0.4 1.0
CA A:ALA307 3.2 0.1 1.0
CBP A:VT2590 3.5 0.1 1.0
CAU A:VT2590 3.6 0.8 1.0
CBF A:VT2590 3.7 0.9 1.0
CZ A:PHE130 3.7 0.7 1.0
NBC A:VT2590 3.7 0.9 1.0
N A:ALA307 3.8 0.1 1.0
CAW A:VT2590 4.0 0.6 1.0
OAB A:VT2590 4.1 0.3 1.0
CAJ A:VT2590 4.1 0.3 1.0
CBM A:VT2590 4.3 0.5 1.0
CE2 A:PHE130 4.3 0.6 1.0
CZ A:PHE504 4.4 0.3 1.0
NBA A:VT2590 4.4 0.8 1.0
FAE A:VT2590 4.5 0.9 1.0
CAT A:VT2590 4.5 0.7 1.0
O A:ALA303 4.5 0.8 1.0
C A:ALA307 4.6 0.0 1.0
CE1 A:PHE130 4.6 0.5 1.0
C A:MET306 4.7 0.6 1.0
FAC A:VT2590 4.8 0.6 1.0
CZ A:PHE229 4.9 0.3 1.0
O A:ALA307 4.9 0.5 1.0

Fluorine binding site 3 out of 4 in 5frb

Go back to Fluorine Binding Sites List in 5frb
Fluorine binding site 3 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598


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 Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:0.9
occ:1.00
 FAE A:VT2590 0.0 0.9 1.0
CBP A:VT2590 1.3 0.1 1.0
FAF A:VT2590 2.2 0.4 1.0
CBM A:VT2590 2.2 0.5 1.0
CBQ A:VT2590 2.3 0.4 1.0
OAB A:VT2590 2.7 0.3 1.0
NBB A:VT2590 2.7 0.3 1.0
CBN A:VT2590 2.8 0.0 1.0
CAU A:VT2590 2.9 0.8 1.0
OH A:TYR136 3.1 0.2 1.0
CE2 A:TYR136 3.2 0.4 1.0
CAT A:VT2590 3.3 0.7 1.0
CZ A:TYR136 3.6 0.6 1.0
CAZ A:VT2590 3.7 0.7 1.0
CBJ A:VT2590 3.9 0.3 1.0
CAJ A:VT2590 4.0 0.3 1.0
CAV A:VT2590 4.0 0.3 1.0
CD2 A:TYR136 4.3 0.8 1.0
CD2 A:TYR122 4.4 0.4 1.0
CAO A:VT2590 4.5 0.9 1.0
FAD A:VT2590 4.5 0.5 1.0
CE2 A:TYR122 4.6 1.0 1.0
CG2 A:THR126 4.7 0.1 1.0
NBO A:VT2590 4.7 0.6 1.0
CBI A:VT2590 4.7 0.7 1.0
CAX A:VT2590 4.8 0.3 1.0
CBF A:VT2590 4.8 0.9 1.0
CE1 A:TYR136 4.9 0.2 1.0

Fluorine binding site 4 out of 4 in 5frb

Go back to Fluorine Binding Sites List in 5frb
Fluorine binding site 4 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with A Tetrazole-Based Inhibitor Vt-1598 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:0.4
occ:1.00
 FAF A:VT2590 0.0 0.4 1.0
CBP A:VT2590 1.3 0.1 1.0
FAE A:VT2590 2.2 0.9 1.0
CBM A:VT2590 2.2 0.5 1.0
CBQ A:VT2590 2.3 0.4 1.0
CAT A:VT2590 2.5 0.7 1.0
CBN A:VT2590 2.6 0.0 1.0
CAZ A:VT2590 3.0 0.7 1.0
CBJ A:VT2590 3.0 0.3 1.0
FAD A:VT2590 3.0 0.5 1.0
NBB A:VT2590 3.5 0.3 1.0
CAU A:VT2590 3.5 0.8 1.0
OAB A:VT2590 3.6 0.3 1.0
CZ A:PHE130 3.8 0.7 1.0
CAO A:VT2590 3.8 0.9 1.0
CG2 A:THR126 3.9 0.1 1.0
CE2 A:PHE130 3.9 0.6 1.0
CAX A:VT2590 4.0 0.3 1.0
NBO A:VT2590 4.2 0.6 1.0
CAJ A:VT2590 4.4 0.3 1.0
CAV A:VT2590 4.6 0.3 1.0
CBF A:VT2590 4.6 0.9 1.0
CE2 A:TYR136 4.7 0.4 1.0
CBI A:VT2590 4.7 0.7 1.0
NBD A:VT2590 4.8 0.2 1.0
CB A:THR126 4.9 0.9 1.0
CE1 A:PHE229 4.9 0.7 1.0

Reference:

T.Y.Hargrove, E.P.Garvey, W.J.Hoekstra, C.M.Yates, Z.Wawrzak, G.Rachakonda, F.Villalta, G.I.Lepesheva. Crystal Structure of the New Investigational Drug Candidate Vt-1598 in Complex with Aspergillus Fumigatus Sterol 14 Alpha-Demethylase Provides Insights Into Its Broad-Spectrum Antifungal Activity. Antimicrob. Agents V. 61 2017CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 28461309
DOI: 10.1128/AAC.00570-17
Page generated: Thu Aug 1 09:26:38 2024

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