Atomistry » Fluorine » PDB 5aik-5avy » 5ajr
Atomistry »
  Fluorine »
    PDB 5aik-5avy »
      5ajr »

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

Go back to Fluorine Binding Sites List in 5ajr
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

Go back to Fluorine Binding Sites List in 5ajr
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy