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Fluorine in PDB 5tz1: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1):
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1), PDB code: 5tz1 was solved by T.Hargrove, Z.Wawrzak, G.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.61 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 177.640, 71.440, 79.190, 90.00, 96.63, 90.00
R / Rfree (%) 21.8 / 22.4

Other elements in 5tz1:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) (pdb code 5tz1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1), PDB code: 5tz1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 in 5tz1

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Fluorine binding site 1 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


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 (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:69.9
occ:1.00
 FBE A:VT1602 0.0 69.9 1.0
CBD A:VT1602 1.3 70.3 1.0
FBG A:VT1602 2.2 71.3 1.0
FBF A:VT1602 2.2 63.0 1.0
CBC A:VT1602 2.3 61.9 1.0
OBB A:VT1602 3.5 57.0 1.0
CB A:PRO230 4.1 41.8 1.0
O A:TYR505 4.4 64.8 1.0
CBA A:VT1602 4.5 50.4 1.0
NE2 A:HIS377 4.6 37.3 1.0
CG A:PRO230 4.7 46.2 1.0
CE1 A:HIS377 4.8 32.6 1.0
CAZ A:VT1602 4.9 45.6 1.0
CE2 A:TYR64 5.0 46.0 1.0

Fluorine binding site 2 out of 14 in 5tz1

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Fluorine binding site 2 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


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 (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:63.0
occ:1.00
 FBF A:VT1602 0.0 63.0 1.0
CBD A:VT1602 1.3 70.3 1.0
FBE A:VT1602 2.2 69.9 1.0
FBG A:VT1602 2.2 71.3 1.0
CBC A:VT1602 2.3 61.9 1.0
OBB A:VT1602 2.8 57.0 1.0
CBA A:VT1602 3.6 50.4 1.0
CAZ A:VT1602 4.3 45.6 1.0
CBH A:VT1602 4.3 52.7 1.0
CD2 A:PHE233 4.3 60.3 1.0
CE2 A:PHE233 4.3 59.3 1.0
CZ A:PHE380 4.4 47.4 1.0
CB A:PRO230 4.5 41.8 1.0
CE2 A:PHE380 4.6 47.3 1.0
CE2 A:TYR64 4.6 46.0 1.0
OH A:TYR64 4.6 46.1 1.0
CE1 A:HIS377 4.8 32.6 1.0
NE2 A:HIS377 5.0 37.3 1.0

Fluorine binding site 3 out of 14 in 5tz1

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Fluorine binding site 3 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


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 (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:71.3
occ:1.00
 FBG A:VT1602 0.0 71.3 1.0
CBD A:VT1602 1.3 70.3 1.0
FBE A:VT1602 2.2 69.9 1.0
FBF A:VT1602 2.2 63.0 1.0
CBC A:VT1602 2.3 61.9 1.0
OBB A:VT1602 2.5 57.0 1.0
CE1 A:HIS377 3.1 32.6 1.0
CE2 A:TYR64 3.3 46.0 1.0
OH A:TYR64 3.3 46.1 1.0
NE2 A:HIS377 3.4 37.3 1.0
CZ A:TYR64 3.5 49.8 1.0
CBA A:VT1602 3.8 50.4 1.0
CD2 A:TYR64 4.3 41.2 1.0
ND1 A:HIS377 4.4 33.4 1.0
CBH A:VT1602 4.6 52.7 1.0
CE1 A:TYR64 4.6 41.9 1.0
CAZ A:VT1602 4.7 45.6 1.0
CD2 A:HIS377 4.8 38.7 1.0
CZ A:PHE380 4.8 47.4 1.0
O A:TYR505 4.8 64.8 1.0

Fluorine binding site 4 out of 14 in 5tz1

Go back to Fluorine Binding Sites List in 5tz1
Fluorine binding site 4 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


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 (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:26.5
occ:1.00
 FAR A:VT1602 0.0 26.5 1.0
CAQ A:VT1602 1.3 26.3 1.0
FAS A:VT1602 2.2 23.2 1.0
CAT A:VT1602 2.2 27.5 1.0
CAB A:VT1602 2.3 21.6 1.0
FAP A:VT1602 2.4 28.7 1.0
NBK A:VT1602 2.6 30.6 1.0
CAI A:VT1602 2.7 25.1 1.0
CAO A:VT1602 2.8 26.1 1.0
CAC A:VT1602 2.8 23.9 1.0
CAU A:VT1602 3.3 30.4 1.0
CZ A:PHE228 3.4 41.5 1.0
OAA A:VT1602 3.6 24.2 1.0
CE A:MET508 3.8 55.6 1.0
CG2 A:THR122 3.8 35.8 1.0
CAJ A:VT1602 3.9 24.9 1.0
CBJ A:VT1602 3.9 32.7 1.0
CAN A:VT1602 4.0 26.3 1.0
CE1 A:PHE228 4.0 44.5 1.0
NAD A:VT1602 4.1 24.9 1.0
CD1 A:LEU121 4.4 55.7 1.0
CAV A:VT1602 4.4 33.0 1.0
CE2 A:PHE228 4.5 47.0 1.0
CZ A:PHE126 4.7 30.8 1.0
NAH A:VT1602 4.7 27.4 1.0
CAW A:VT1602 4.7 37.6 1.0
CAK A:VT1602 4.8 24.8 1.0
CAL A:VT1602 4.8 30.9 1.0
CE2 A:PHE126 4.9 32.5 1.0

Fluorine binding site 5 out of 14 in 5tz1

Go back to Fluorine Binding Sites List in 5tz1
Fluorine binding site 5 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:23.2
occ:1.00
 FAS A:VT1602 0.0 23.2 1.0
CAQ A:VT1602 1.3 26.3 1.0
FAR A:VT1602 2.2 26.5 1.0
CAT A:VT1602 2.2 27.5 1.0
CAB A:VT1602 2.3 21.6 1.0
CAU A:VT1602 2.5 30.4 1.0
CAI A:VT1602 2.7 25.1 1.0
OAA A:VT1602 2.8 24.2 1.0
O A:HOH738 3.2 24.1 1.0
CAJ A:VT1602 3.2 24.9 1.0
NBK A:VT1602 3.5 30.6 1.0
CAO A:VT1602 3.6 26.1 1.0
CE2 A:TYR132 3.6 26.8 1.0
CAC A:VT1602 3.6 23.9 1.0
CG2 A:THR122 3.9 35.8 1.0
CAV A:VT1602 3.9 33.0 1.0
FAP A:VT1602 4.0 28.7 1.0
OH A:TYR132 4.0 27.5 1.0
CAK A:VT1602 4.2 24.8 1.0
CZ A:TYR132 4.2 24.6 1.0
CAN A:VT1602 4.5 26.3 1.0
CD2 A:TYR132 4.6 28.1 1.0
CBJ A:VT1602 4.6 32.7 1.0
NAD A:VT1602 4.7 24.9 1.0
CD2 A:TYR118 4.7 26.5 1.0
CAW A:VT1602 4.8 37.6 1.0
CAL A:VT1602 4.8 30.9 1.0
CG A:TYR118 4.8 29.1 1.0
CE2 A:TYR118 4.9 26.9 1.0

Fluorine binding site 6 out of 14 in 5tz1

Go back to Fluorine Binding Sites List in 5tz1
Fluorine binding site 6 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:28.7
occ:1.00
 FAP A:VT1602 0.0 28.7 1.0
CAO A:VT1602 1.4 26.1 1.0
CAN A:VT1602 2.4 26.3 1.0
CAI A:VT1602 2.4 25.1 1.0
FAR A:VT1602 2.4 26.5 1.0
CAC A:VT1602 2.6 23.9 1.0
CAB A:VT1602 2.8 21.6 1.0
NAD A:VT1602 3.1 24.9 1.0
NAH A:VT1602 3.2 27.4 1.0
CAQ A:VT1602 3.2 26.3 1.0
CA A:GLY307 3.3 35.8 1.0
CZ A:PHE228 3.4 41.5 1.0
CAL A:VT1602 3.6 30.9 1.0
CAJ A:VT1602 3.6 24.9 1.0
CZ A:PHE126 3.9 30.8 1.0
CE2 A:PHE228 3.9 47.0 1.0
N A:GLY307 4.0 35.4 1.0
FAS A:VT1602 4.0 23.2 1.0
CAK A:VT1602 4.1 24.8 1.0
CAT A:VT1602 4.2 27.5 1.0
OAA A:VT1602 4.2 24.2 1.0
NAG A:VT1602 4.2 29.4 1.0
NBK A:VT1602 4.3 30.6 1.0
CAE A:VT1602 4.3 24.5 1.0
CE1 A:PHE228 4.4 44.5 1.0
CE2 A:PHE126 4.5 32.5 1.0
C A:GLY307 4.6 37.6 1.0
O A:GLY303 4.8 21.7 1.0
FAM A:VT1602 4.8 31.5 1.0
C A:MET306 4.8 34.8 1.0
NAF A:VT1602 4.8 32.4 1.0
CE1 A:PHE126 5.0 31.5 1.0
O A:GLY307 5.0 33.1 1.0

Fluorine binding site 7 out of 14 in 5tz1

Go back to Fluorine Binding Sites List in 5tz1
Fluorine binding site 7 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:31.5
occ:1.00
 FAM A:VT1602 0.0 31.5 1.0
CAL A:VT1602 1.4 30.9 1.0
CAK A:VT1602 2.4 24.8 1.0
CAN A:VT1602 2.4 26.3 1.0
O A:GLY303 3.6 21.7 1.0
CAJ A:VT1602 3.7 24.9 1.0
CAO A:VT1602 3.7 26.1 1.0
CD1 A:ILE131 3.7 39.9 1.0
C A:GLY303 3.7 26.5 1.0
CMD A:HEM601 4.0 22.5 1.0
CAI A:VT1602 4.2 25.1 1.0
CG2 A:ILE131 4.2 33.1 1.0
CD1 A:ILE304 4.2 28.9 1.0
CA A:GLY303 4.2 27.7 1.0
N A:ILE304 4.2 26.4 1.0
CE2 A:PHE126 4.3 32.5 1.0
C2D A:HEM601 4.4 22.7 1.0
CG1 A:ILE131 4.4 35.3 1.0
CA A:ILE304 4.5 25.5 1.0
FAP A:VT1602 4.8 28.7 1.0
CZ A:PHE126 4.8 30.8 1.0
C1D A:HEM601 4.9 25.3 1.0
CHD A:HEM601 4.9 25.4 1.0
CB A:ILE131 4.9 35.2 1.0
CD2 A:PHE126 5.0 26.2 1.0

Fluorine binding site 8 out of 14 in 5tz1

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Fluorine binding site 8 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:76.5
occ:1.00
 FBE B:VT1602 0.0 76.5 1.0
CBD B:VT1602 1.3 85.2 1.0
FBF B:VT1602 2.2 78.7 1.0
FBG B:VT1602 2.2 89.6 1.0
CBC B:VT1602 2.3 82.0 1.0
OBB B:VT1602 3.5 67.4 1.0
CB B:PRO230 3.6 44.0 1.0
O B:PRO230 4.1 46.6 1.0
CBA B:VT1602 4.2 65.2 1.0
CAZ B:VT1602 4.4 53.4 1.0
CA B:PRO230 4.4 40.7 1.0
CD2 B:PHE233 4.4 68.1 1.0
C B:PRO230 4.6 44.5 1.0
CG B:PRO230 4.7 41.2 1.0
OH B:TYR64 4.8 86.6 1.0

Fluorine binding site 9 out of 14 in 5tz1

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Fluorine binding site 9 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:78.7
occ:1.00
 FBF B:VT1602 0.0 78.7 1.0
CBD B:VT1602 1.3 85.2 1.0
FBE B:VT1602 2.2 76.5 1.0
FBG B:VT1602 2.2 89.6 1.0
CBC B:VT1602 2.3 82.0 1.0
OBB B:VT1602 2.5 67.4 1.0
CBA B:VT1602 3.0 65.2 1.0
CBH B:VT1602 3.6 61.5 1.0
CAZ B:VT1602 3.7 53.4 1.0
OH B:TYR64 3.8 86.6 1.0
CE1 B:PHE380 4.1 62.8 1.0
CD2 B:PHE233 4.1 68.1 1.0
CZ B:PHE380 4.1 60.3 1.0
CE2 B:PHE233 4.4 66.1 1.0
CBI B:VT1602 4.6 54.2 1.0
CAY B:VT1602 4.7 46.2 1.0
CE1 B:HIS377 4.7 60.3 1.0
NE2 B:HIS377 4.8 63.8 1.0
CZ B:TYR64 4.9 99.7 1.0
CB B:PRO230 4.9 44.0 1.0
CG B:PHE233 5.0 68.1 1.0

Fluorine binding site 10 out of 14 in 5tz1

Go back to Fluorine Binding Sites List in 5tz1
Fluorine binding site 10 out of 14 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Candida Albicans in Complex with the Tetrazole-Based Antifungal Drug Candidate VT1161 (VT1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:89.6
occ:1.00
 FBG B:VT1602 0.0 89.6 1.0
CBD B:VT1602 1.3 85.2 1.0
FBE B:VT1602 2.2 76.5 1.0
FBF B:VT1602 2.2 78.7 1.0
CBC B:VT1602 2.3 82.0 1.0
OH B:TYR64 2.7 86.6 1.0
OBB B:VT1602 2.8 67.4 1.0
CZ B:TYR64 3.3 99.7 1.0
CE2 B:TYR64 3.4 97.4 1.0
CE1 B:HIS377 3.8 60.3 1.0
CBA B:VT1602 4.0 65.2 1.0
NE2 B:HIS377 4.1 63.8 1.0
CE1 B:TYR64 4.5 97.6 1.0
CD1 B:LEU87 4.5 57.8 1.0
CD2 B:TYR64 4.6 0.6 1.0
CAZ B:VT1602 4.8 53.4 1.0
CBH B:VT1602 4.8 61.5 1.0

Reference:

T.Y.Hargrove, L.Friggeri, Z.Wawrzak, A.Qi, W.J.Hoekstra, R.J.Schotzinger, J.D.York, F.P.Guengerich, G.I.Lepesheva. Structural Analyses of Candida Albicans Sterol 14 Alpha-Demethylase Complexed with Azole Drugs Address the Molecular Basis of Azole-Mediated Inhibition of Fungal Sterol Biosynthesis. J. Biol. Chem. V. 292 6728 2017.
ISSN: ESSN 1083-351X
PubMed: 28258218
DOI: 10.1074/JBC.M117.778308
Page generated: Thu Aug 1 15:27:10 2024

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