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Fluorine in PDB 5ajr: Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol), PDB code: 5ajr was solved by Z.Wawrzak, W.Hoekstra, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.61 / 2.75
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 63.060, 63.060, 221.750, 90.00, 90.00, 120.00
R / Rfree (%) 26.559 / 27.407

Other elements in 5ajr:

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) (pdb code 5ajr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol), PDB code: 5ajr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 5ajr

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Fluorine binding site 1 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:0.9
occ:1.00
 FBE A:VT11480 0.0 0.9 1.0
CBD A:VT11480 1.3 0.8 1.0
FBG A:VT11480 2.2 0.8 1.0
FBF A:VT11480 2.2 0.6 1.0
CBC A:VT11480 2.3 0.8 1.0
OBB A:VT11480 3.5 0.0 1.0
CD1 A:LEU357 3.9 89.0 1.0
CG A:LEU357 4.5 91.6 1.0
CBA A:VT11480 4.6 0.4 1.0
CB A:LEU357 4.6 90.0 1.0
CZ A:PHE48 4.7 0.0 1.0
CAZ A:VT11480 4.8 0.6 1.0
O A:TYR457 5.0 90.9 1.0

Fluorine binding site 2 out of 7 in 5ajr

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Fluorine binding site 2 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:0.6
occ:1.00
 FBF A:VT11480 0.0 0.6 1.0
CBD A:VT11480 1.3 0.8 1.0
FBG A:VT11480 2.2 0.8 1.0
FBE A:VT11480 2.2 0.9 1.0
CBC A:VT11480 2.3 0.8 1.0
OBB A:VT11480 2.7 0.0 1.0
CBA A:VT11480 3.9 0.4 1.0
CZ A:PHE48 4.0 0.0 1.0
CE2 A:PHE48 4.1 0.7 1.0
CZ A:PHE214 4.2 0.9 1.0
CG A:MET358 4.5 0.4 1.0
CBH A:VT11480 4.7 0.9 1.0
CE A:MET360 4.8 0.5 1.0
CB A:MET358 4.8 96.6 1.0
CAZ A:VT11480 4.8 0.6 1.0
CE2 A:PHE214 5.0 0.8 1.0
CE1 A:PHE48 5.0 0.8 1.0
CE1 A:PHE214 5.0 0.7 1.0

Fluorine binding site 3 out of 7 in 5ajr

Go back to Fluorine Binding Sites List in 5ajr
Fluorine binding site 3 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:0.8
occ:1.00
 FBG A:VT11480 0.0 0.8 1.0
CBD A:VT11480 1.3 0.8 1.0
FBF A:VT11480 2.2 0.6 1.0
FBE A:VT11480 2.2 0.9 1.0
CBC A:VT11480 2.3 0.8 1.0
OBB A:VT11480 2.7 0.0 1.0
CG A:MET358 3.5 0.4 1.0
CBA A:VT11480 3.5 0.4 1.0
CB A:MET358 3.5 96.6 1.0
CB A:LEU357 3.8 90.0 1.0
CAZ A:VT11480 3.9 0.6 1.0
N A:MET358 4.1 83.2 1.0
CE A:MET360 4.3 0.5 1.0
CG A:LEU357 4.3 91.6 1.0
CD1 A:LEU357 4.4 89.0 1.0
CBH A:VT11480 4.4 0.9 1.0
CA A:MET358 4.4 74.6 1.0
C A:LEU357 4.7 82.9 1.0
CA A:LEU357 4.7 90.3 1.0
N A:LEU357 4.9 87.6 1.0
CZ A:PHE48 4.9 0.0 1.0

Fluorine binding site 4 out of 7 in 5ajr

Go back to Fluorine Binding Sites List in 5ajr
Fluorine binding site 4 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:91.6
occ:1.00
 FAR A:VT11480 0.0 91.6 1.0
CAQ A:VT11480 1.3 89.8 1.0
FAS A:VT11480 2.2 85.8 1.0
CAT A:VT11480 2.2 89.4 1.0
CAB A:VT11480 2.3 76.7 1.0
CAI A:VT11480 2.7 77.8 1.0
NBK A:VT11480 2.7 91.2 1.0
CAC A:VT11480 2.9 70.6 1.0
CAO A:VT11480 3.1 90.1 1.0
FAP A:VT11480 3.2 94.6 1.0
CAU A:VT11480 3.3 95.2 1.0
CAJ A:VT11480 3.5 78.6 1.0
OAA A:VT11480 3.6 83.9 1.0
CE A:MET106 3.6 1.0 1.0
CG A:MET106 3.7 0.7 1.0
CZ A:PHE110 3.9 0.0 1.0
SD A:MET106 4.0 0.7 1.0
CBJ A:VT11480 4.0 99.8 1.0
CAN A:VT11480 4.1 91.6 1.0
NAD A:VT11480 4.2 86.2 1.0
CE2 A:PHE290 4.2 0.5 1.0
CE2 A:PHE110 4.3 0.9 1.0
CAK A:VT11480 4.4 91.3 1.0
CAV A:VT11480 4.5 0.2 1.0
CD2 A:PHE290 4.6 0.2 1.0
CAL A:VT11480 4.7 86.3 1.0
CAW A:VT11480 4.7 0.7 1.0
NAH A:VT11480 4.8 87.5 1.0

Fluorine binding site 5 out of 7 in 5ajr

Go back to Fluorine Binding Sites List in 5ajr
Fluorine binding site 5 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:85.8
occ:1.00
 FAS A:VT11480 0.0 85.8 1.0
CAQ A:VT11480 1.3 89.8 1.0
FAR A:VT11480 2.2 91.6 1.0
CAT A:VT11480 2.2 89.4 1.0
CAB A:VT11480 2.3 76.7 1.0
CAU A:VT11480 2.5 95.2 1.0
CAJ A:VT11480 2.7 78.6 1.0
CAI A:VT11480 2.7 77.8 1.0
OAA A:VT11480 2.7 83.9 1.0
NBK A:VT11480 3.5 91.2 1.0
CE2 A:TYR116 3.6 0.6 1.0
CAC A:VT11480 3.7 70.6 1.0
OH A:TYR116 3.7 91.4 1.0
CAK A:VT11480 3.8 91.3 1.0
CAO A:VT11480 3.8 90.1 1.0
CAV A:VT11480 3.9 0.2 1.0
CZ A:TYR116 4.1 0.0 1.0
CD2 A:TYR103 4.3 0.6 1.0
CG A:MET106 4.3 0.7 1.0
CE2 A:TYR103 4.4 0.4 1.0
FAP A:VT11480 4.5 94.6 1.0
CBJ A:VT11480 4.6 99.8 1.0
CE2 A:PHE110 4.6 0.9 1.0
CG A:TYR103 4.6 0.9 1.0
CAL A:VT11480 4.7 86.3 1.0
CAN A:VT11480 4.7 91.6 1.0
CD2 A:TYR116 4.7 0.3 1.0
SD A:MET106 4.8 0.7 1.0
CAW A:VT11480 4.8 0.7 1.0
NAD A:VT11480 4.8 86.2 1.0
CZ A:PHE110 4.8 0.0 1.0
CZ A:TYR103 4.9 0.0 1.0

Fluorine binding site 6 out of 7 in 5ajr

Go back to Fluorine Binding Sites List in 5ajr
Fluorine binding site 6 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:94.6
occ:1.00
 FAP A:VT11480 0.0 94.6 1.0
CAO A:VT11480 1.4 90.1 1.0
CAN A:VT11480 2.4 91.6 1.0
CAI A:VT11480 2.4 77.8 1.0
NAH A:VT11480 2.4 87.5 1.0
CAC A:VT11480 2.4 70.6 1.0
NAD A:VT11480 2.5 86.2 1.0
CB A:ALA291 2.7 93.5 1.0
CAB A:VT11480 2.9 76.7 1.0
CA A:ALA291 3.2 94.7 1.0
FAR A:VT11480 3.2 91.6 1.0
NAG A:VT11480 3.3 0.6 1.0
CAE A:VT11480 3.6 92.6 1.0
CAL A:VT11480 3.6 86.3 1.0
CAQ A:VT11480 3.6 89.8 1.0
CAJ A:VT11480 3.7 78.6 1.0
N A:ALA291 3.9 97.0 1.0
NAF A:VT11480 3.9 94.6 1.0
OAA A:VT11480 4.1 83.9 1.0
CD2 A:PHE290 4.1 0.2 1.0
CAK A:VT11480 4.1 91.3 1.0
O A:ALA287 4.5 93.1 1.0
CE2 A:PHE290 4.5 0.5 1.0
C A:ALA291 4.5 89.1 1.0
FAS A:VT11480 4.5 85.8 1.0
NBK A:VT11480 4.6 91.2 1.0
CAT A:VT11480 4.6 89.4 1.0
C A:PHE290 4.7 84.2 1.0
FAM A:VT11480 4.7 80.3 1.0
O A:ALA291 5.0 82.6 1.0

Fluorine binding site 7 out of 7 in 5ajr

Go back to Fluorine Binding Sites List in 5ajr
Fluorine binding site 7 out of 7 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1480

b:80.3
occ:1.00
 FAM A:VT11480 0.0 80.3 1.0
CAL A:VT11480 1.4 86.3 1.0
CAN A:VT11480 2.4 91.6 1.0
CAK A:VT11480 2.4 91.3 1.0
CMD A:HEM1479 3.1 76.3 1.0
CB A:ALA287 3.5 95.1 1.0
CAJ A:VT11480 3.6 78.6 1.0
CAO A:VT11480 3.6 90.1 1.0
C2D A:HEM1479 4.0 76.8 1.0
O A:ALA287 4.0 93.1 1.0
C A:ALA287 4.1 93.1 1.0
CAI A:VT11480 4.1 77.8 1.0
CA A:ALA287 4.3 99.7 1.0
CHD A:HEM1479 4.7 85.6 1.0
N A:ALA288 4.7 85.0 1.0
C1D A:HEM1479 4.7 88.7 1.0
FAP A:VT11480 4.7 94.6 1.0
CD2 A:LEU127 4.8 0.4 1.0
C3D A:HEM1479 4.8 73.0 1.0
CD2 A:LEU130 4.9 96.8 1.0
CZ A:PHE110 5.0 0.0 1.0

Reference:

W.J.Hoekstra, T.Y.Hargrove, Z.Wawrzak, D.Da Gama Jaen Batista, C.F.Da Silva, A.S.G.Nefertiti, G.Rachakonda, R.J.Schotzinger, F.Villalta, M.D.N.C.Soeiro, G.I.Lepesheva. Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in A Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme CYP51 From Trypanosoma Cruzi. Antimicrob.Agents Chemother. V. 60 1058 2015.
ISSN: ISSN 0066-4804
PubMed: 26643331
DOI: 10.1128/AAC.02287-15
Page generated: Thu Aug 1 07:45:47 2024

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