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Fluorine in PDB 4uhi: Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group

Enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group

All present enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group:
1.14.13.70;

Protein crystallography data

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group, PDB code: 4uhi 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) 50.01 / 2.04
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 168.663, 145.869, 115.987, 90.00, 127.15, 90.00
R / Rfree (%) 21.5 / 23.3

Other elements in 4uhi:

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group (pdb code 4uhi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group, PDB code: 4uhi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 4uhi

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Fluorine binding site 1 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F580

b:46.9
occ:1.00
 FAB A:VFV580 0.0 46.9 1.0
CBD A:VFV580 1.3 59.5 1.0
CAJ A:VFV580 2.3 65.3 1.0
CAK A:VFV580 2.3 61.6 1.0
CD1 A:LEU159 3.2 34.4 1.0
CAN A:VFV580 3.6 58.8 1.0
CAO A:VFV580 3.6 56.6 1.0
CA A:MET304 3.7 27.5 1.0
CG A:MET304 3.7 31.3 1.0
CB A:MET304 3.8 28.0 1.0
O A:MET304 4.0 24.6 1.0
CBG A:VFV580 4.1 42.9 1.0
CG A:LEU159 4.3 34.0 1.0
C A:MET304 4.3 23.5 1.0
CD2 A:LEU159 4.4 35.9 1.0
CG1 A:VAL143 4.6 39.6 1.0
CE A:MET304 4.7 33.9 1.0
CE1 A:PHE152 4.7 29.1 1.0
N A:MET304 4.8 24.6 1.0
CA A:GLY307 4.9 28.5 1.0

Fluorine binding site 2 out of 16 in 4uhi

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Fluorine binding site 2 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F580

b:29.3
occ:1.00
 FAC A:VFV580 0.0 29.3 1.0
CBE A:VFV580 1.2 31.9 1.0
CAV A:VFV580 2.2 27.9 1.0
CBK A:VFV580 2.3 25.1 1.0
CBN A:VFV580 2.8 27.8 1.0
N A:ALA311 3.3 28.4 1.0
CAT A:VFV580 3.3 27.7 1.0
CA A:ALA311 3.4 27.0 1.0
CBJ A:VFV580 3.5 36.9 1.0
CAS A:VFV580 3.5 25.4 1.0
C A:LEU310 3.6 27.2 1.0
OAA A:VFV580 3.7 25.9 1.0
CB A:ALA311 3.7 30.2 1.0
NBO A:VFV580 3.7 26.9 1.0
CZ A:PHE139 3.8 26.1 1.0
CAW A:VFV580 3.9 28.4 1.0
O A:LEU310 3.9 32.9 1.0
NBA A:VFV580 3.9 26.0 1.0
CAR A:VFV580 4.0 28.4 1.0
CB A:LEU310 4.0 34.0 1.0
CE1 A:PHE139 4.2 30.9 1.0
CBC A:VFV580 4.2 32.7 1.0
CAG A:VFV580 4.2 28.0 1.0
O A:GLY307 4.2 30.9 1.0
CA A:LEU310 4.4 27.8 1.0
CBG A:VFV580 4.6 42.9 1.0
CAU A:VFV580 4.8 27.2 1.0
CAN A:VFV580 4.8 58.8 1.0
C A:ALA311 4.9 26.6 1.0
CE2 A:PHE139 4.9 29.3 1.0
NAX A:VFV580 5.0 29.3 1.0

Fluorine binding site 3 out of 16 in 4uhi

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Fluorine binding site 3 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:49.6
occ:1.00
 FAB A:VFV600 0.0 49.6 1.0
CBD A:VFV600 1.3 50.3 1.0
CAJ A:VFV600 2.3 48.5 1.0
CAK A:VFV600 2.3 48.2 1.0
CD2 B:LEU247 2.9 35.4 1.0
CD B:PRO246 3.5 32.5 1.0
N B:PRO246 3.6 32.1 1.0
CAN A:VFV600 3.6 51.7 1.0
CAO A:VFV600 3.6 42.9 1.0
CB B:LEU245 3.6 30.6 1.0
C B:PRO246 3.7 33.4 1.0
N B:LEU247 3.7 33.5 1.0
CG B:LEU247 3.8 33.2 1.0
C B:LEU245 3.9 36.1 1.0
CD2 B:LEU245 4.0 32.2 1.0
O B:PRO246 4.0 33.8 1.0
CG B:PRO246 4.0 36.0 1.0
CA B:LEU245 4.1 30.5 1.0
CBG A:VFV600 4.1 50.4 1.0
CA B:LEU247 4.1 33.0 1.0
CA B:PRO246 4.2 34.1 1.0
CG B:LEU245 4.2 32.1 1.0
CD1 B:LEU245 4.4 41.1 1.0
CB B:LEU247 4.5 32.1 1.0
CD2 A:LEU71 4.6 38.3 1.0
O B:LEU245 4.6 37.9 1.0
CD2 A:LEU240 4.7 40.2 1.0
CB B:PRO246 4.8 37.3 1.0

Fluorine binding site 4 out of 16 in 4uhi

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Fluorine binding site 4 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F600

b:44.0
occ:1.00
 FAC A:VFV600 0.0 44.0 1.0
CBE A:VFV600 1.3 43.8 1.0
CAV A:VFV600 2.3 40.4 1.0
CBK A:VFV600 2.3 36.5 1.0
CBN A:VFV600 2.7 30.3 1.0
CAW A:VFV600 3.2 28.8 1.0
CH2 A:TRP239 3.5 37.5 1.0
CE1 A:PHE105 3.5 31.5 1.0
CZ A:PHE105 3.5 28.0 1.0
CB A:MET100 3.5 55.2 1.0
CAS A:VFV600 3.6 40.4 1.0
CBJ A:VFV600 3.6 46.0 1.0
SD A:MET100 3.7 61.6 1.0
CAR A:VFV600 4.1 42.7 1.0
NBA A:VFV600 4.1 28.0 1.0
CZ3 A:TRP239 4.1 42.5 1.0
CZ2 A:TRP239 4.1 37.8 1.0
NBO A:VFV600 4.2 33.0 1.0
CG A:MET100 4.3 53.9 1.0
CAU A:VFV600 4.4 28.4 1.0
OAA A:VFV600 4.4 35.3 1.0
O A:MET100 4.5 61.2 1.0
CD1 A:PHE105 4.6 26.9 1.0
CE2 A:PHE105 4.6 25.8 1.0
CBC A:VFV600 4.7 30.9 1.0
CBG A:VFV600 4.7 50.4 1.0
C A:MET100 4.7 61.8 1.0
CA A:MET100 4.7 58.6 1.0
CG2 A:VAL101 4.8 47.8 1.0
CB A:VAL101 4.9 45.0 1.0

Fluorine binding site 5 out of 16 in 4uhi

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Fluorine binding site 5 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F580

b:43.0
occ:1.00
 FAB B:VFV580 0.0 43.0 1.0
CBD B:VFV580 1.3 39.4 1.0
CAJ B:VFV580 2.3 31.6 1.0
CAK B:VFV580 2.3 35.9 1.0
CA B:MET304 3.4 34.0 1.0
CG B:MET304 3.5 40.2 1.0
CD1 B:LEU159 3.5 36.4 1.0
CB B:MET304 3.5 34.0 1.0
CAN B:VFV580 3.6 31.0 1.0
CAO B:VFV580 3.6 34.3 1.0
O B:MET304 3.8 26.6 1.0
CBG B:VFV580 4.1 29.5 1.0
C B:MET304 4.1 27.1 1.0
CD2 B:LEU159 4.2 32.6 1.0
CG B:LEU159 4.4 36.0 1.0
CG1 B:VAL143 4.5 38.8 1.0
N B:MET304 4.5 36.0 1.0
CE B:MET304 4.6 42.4 1.0
CA B:GLY307 4.8 25.2 1.0
O B:GLY303 4.8 30.7 1.0
CE1 B:PHE152 4.9 30.6 1.0
SD B:MET304 4.9 44.5 1.0

Fluorine binding site 6 out of 16 in 4uhi

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Fluorine binding site 6 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F580

b:29.3
occ:1.00
 FAC B:VFV580 0.0 29.3 1.0
CBE B:VFV580 1.2 30.1 1.0
CAV B:VFV580 2.2 28.2 1.0
CBK B:VFV580 2.2 26.5 1.0
CBN B:VFV580 2.7 28.9 1.0
CAT B:VFV580 3.4 32.3 1.0
N B:ALA311 3.4 29.6 1.0
CBJ B:VFV580 3.5 29.4 1.0
CA B:ALA311 3.5 29.6 1.0
CAS B:VFV580 3.5 28.3 1.0
CB B:ALA311 3.6 30.2 1.0
OAA B:VFV580 3.7 33.9 1.0
NBO B:VFV580 3.7 35.5 1.0
CZ B:PHE139 3.7 26.1 1.0
CAW B:VFV580 3.7 31.9 1.0
C B:LEU310 3.8 29.5 1.0
NBA B:VFV580 3.9 30.6 1.0
CAR B:VFV580 3.9 25.4 1.0
CB B:LEU310 4.0 27.8 1.0
O B:LEU310 4.0 34.6 1.0
O B:GLY307 4.1 27.8 1.0
CE1 B:PHE139 4.2 27.2 1.0
CBC B:VFV580 4.2 36.5 1.0
CAG B:VFV580 4.3 31.8 1.0
CA B:LEU310 4.5 27.9 1.0
CBG B:VFV580 4.6 29.5 1.0
CAU B:VFV580 4.6 30.7 1.0
CE2 B:PHE139 4.8 27.8 1.0
CAN B:VFV580 4.9 31.0 1.0
NAX B:VFV580 4.9 29.8 1.0
C B:ALA311 5.0 33.2 1.0

Fluorine binding site 7 out of 16 in 4uhi

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Fluorine binding site 7 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:52.5
occ:1.00
 FAB B:VFV600 0.0 52.5 1.0
CBD B:VFV600 1.4 47.4 1.0
CAK B:VFV600 2.4 45.6 1.0
CAJ B:VFV600 2.4 50.7 1.0
CD2 A:LEU247 3.1 32.2 1.0
CB A:LEU245 3.5 29.1 1.0
CD A:PRO246 3.6 35.9 1.0
CAO B:VFV600 3.6 44.9 1.0
CAN B:VFV600 3.7 44.1 1.0
N A:PRO246 3.7 34.3 1.0
CG A:LEU247 3.7 32.0 1.0
CD2 A:LEU245 3.7 33.3 1.0
N A:LEU247 3.8 25.6 1.0
C A:PRO246 3.8 29.8 1.0
C A:LEU245 3.9 27.8 1.0
CA A:LEU245 4.0 28.2 1.0
O A:PRO246 4.0 30.3 1.0
CA A:LEU247 4.1 26.1 1.0
CBG B:VFV600 4.1 40.5 1.0
CG A:LEU245 4.2 32.0 1.0
CG A:PRO246 4.2 38.7 1.0
CD1 B:LEU240 4.3 53.8 1.0
CA A:PRO246 4.4 32.0 1.0
CB A:LEU247 4.5 28.7 1.0
O A:LEU245 4.6 31.0 1.0
CD1 A:LEU245 4.7 33.6 1.0
ND1 B:HIS236 4.9 29.1 1.0
CD1 A:LEU247 5.0 29.9 1.0
CB A:PRO246 5.0 37.6 1.0

Fluorine binding site 8 out of 16 in 4uhi

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Fluorine binding site 8 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F600

b:45.1
occ:1.00
 FAC B:VFV600 0.0 45.1 1.0
CBE B:VFV600 1.4 38.1 1.0
CBK B:VFV600 2.4 35.1 1.0
CAV B:VFV600 2.4 36.5 1.0
CBN B:VFV600 2.8 32.8 1.0
CZ2 B:TRP239 3.1 34.9 1.0
CZ B:PHE105 3.2 32.3 1.0
CH2 B:TRP239 3.6 34.2 1.0
CAS B:VFV600 3.7 36.1 1.0
CE2 B:PHE105 3.7 29.3 1.0
CBJ B:VFV600 3.7 36.5 1.0
CAW B:VFV600 3.8 33.5 1.0
CE2 B:TRP239 3.8 32.0 1.0
OAA B:VFV600 3.8 30.2 1.0
NBA B:VFV600 4.0 32.6 1.0
O B:HOH2092 4.0 38.4 1.0
CAR B:VFV600 4.2 35.6 1.0
NE1 B:TRP239 4.3 30.4 1.0
O B:MET100 4.3 28.2 1.0
CE1 B:PHE105 4.3 34.5 1.0
CBC B:VFV600 4.3 30.3 1.0
CZ3 B:TRP239 4.5 32.6 1.0
NBO B:VFV600 4.7 35.7 1.0
CD2 B:TRP239 4.7 32.9 1.0
CB B:VAL101 4.7 32.3 1.0
CAU B:VFV600 4.8 34.9 1.0
CAE B:VFV580 4.8 32.1 1.0
CBG B:VFV600 4.9 40.5 1.0
CG B:LYS103 4.9 38.9 1.0
CG2 B:VAL101 4.9 31.2 1.0
C B:MET100 5.0 31.3 1.0
CD2 B:PHE105 5.0 29.6 1.0
CE3 B:TRP239 5.0 33.3 1.0

Fluorine binding site 9 out of 16 in 4uhi

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Fluorine binding site 9 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F580

b:54.6
occ:1.00
 FAB C:VFV580 0.0 54.6 1.0
CBD C:VFV580 1.3 50.2 1.0
CAJ C:VFV580 2.3 48.5 1.0
CAK C:VFV580 2.4 50.2 1.0
CD1 C:LEU159 3.3 43.0 1.0
CG C:MET304 3.3 38.2 1.0
CA C:MET304 3.6 31.9 1.0
CAN C:VFV580 3.6 46.8 1.0
CAO C:VFV580 3.6 40.7 1.0
CB C:MET304 3.7 33.8 1.0
O C:MET304 4.1 37.2 1.0
CBG C:VFV580 4.1 39.7 1.0
CD2 C:LEU159 4.2 39.3 1.0
CG C:LEU159 4.3 41.0 1.0
C C:MET304 4.3 34.5 1.0
CG1 C:VAL143 4.4 48.6 1.0
N C:MET304 4.6 31.4 1.0
CE C:MET304 4.7 40.0 1.0
SD C:MET304 4.8 39.5 1.0
CE1 C:PHE152 4.8 33.2 1.0
O C:GLY303 4.9 26.9 1.0
OE1 C:GLN155 5.0 30.9 1.0

Fluorine binding site 10 out of 16 in 4uhi

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Fluorine binding site 10 out of 16 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in C121 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F580

b:38.5
occ:1.00
 FAC C:VFV580 0.0 38.5 1.0
CBE C:VFV580 1.4 32.3 1.0
CBK C:VFV580 2.4 31.9 1.0
CAV C:VFV580 2.4 33.4 1.0
CBN C:VFV580 2.8 34.7 1.0
N C:ALA311 3.2 35.3 1.0
CA C:ALA311 3.3 37.4 1.0
CAT C:VFV580 3.4 33.2 1.0
OAA C:VFV580 3.6 35.5 1.0
CB C:ALA311 3.6 41.6 1.0
C C:LEU310 3.7 36.7 1.0
CAS C:VFV580 3.7 32.5 1.0
NBO C:VFV580 3.7 34.6 1.0
CBJ C:VFV580 3.7 34.4 1.0
CAW C:VFV580 3.8 34.5 1.0
NBA C:VFV580 3.9 33.1 1.0
CZ C:PHE139 3.9 34.9 1.0
CB C:LEU310 4.0 38.1 1.0
O C:LEU310 4.1 32.6 1.0
CBC C:VFV580 4.1 41.2 1.0
O C:GLY307 4.2 30.4 1.0
CAR C:VFV580 4.2 29.9 1.0
CE1 C:PHE139 4.2 31.7 1.0
CAG C:VFV580 4.3 33.3 1.0
CA C:LEU310 4.4 35.5 1.0
CAU C:VFV580 4.6 35.7 1.0
C C:ALA311 4.8 41.3 1.0
CBG C:VFV580 4.9 39.7 1.0
NAX C:VFV580 4.9 34.1 1.0
CE2 C:PHE139 5.0 36.5 1.0

Reference:

T.Y.Hargrove, L.Friggeri, Z.Wawrzak, S.Sivakumaran, E.M.Yazlovitskaya, S.W.Hiebert, F.P.Guengerich, M.R.Waterman, G.I.Lepesheva. Human Sterol 14ALPHA-Demethylase (CYP51) As A Target For Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res. V. 57 1552 2016.
ISSN: ISSN 0022-2275
PubMed: 27313059
DOI: 10.1194/JLR.M069229
Page generated: Thu Aug 1 06:01:12 2024

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