Fluorine in PDB 4uhl: Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group

All present enzymatic activity of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group:
1.14.13.70;

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group, PDB code: 4uhl 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)	54.27 / 2.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	111.210, 111.500, 118.480, 64.09, 75.07, 62.42
R / Rfree (%)	19.013 / 23.71

The structure of Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 32;

Binding sites:

The binding sites of Fluorine atom in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group (pdb code 4uhl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 32 binding sites of Fluorine where determined in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 Space Group, PDB code: 4uhl:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F580 b:63.5 occ:1.00 FAB A:VFV580 0.0 63.5 1.0 CBD A:VFV580 1.3 70.3 1.0 CAK A:VFV580 2.3 66.5 1.0 CAJ A:VFV580 2.3 66.6 1.0 CD1 A:LEU159 3.2 72.2 1.0 CA A:MET304 3.4 51.1 1.0 CB A:MET304 3.5 54.3 1.0 CAO A:VFV580 3.6 67.4 1.0 CAN A:VFV580 3.6 64.2 1.0 O A:MET304 3.8 55.7 1.0 CG A:MET304 3.8 61.1 1.0 CBG A:VFV580 4.1 61.3 1.0 C A:MET304 4.1 53.1 1.0 CE A:MET304 4.3 73.6 1.0 CG A:LEU159 4.4 62.6 1.0 N A:MET304 4.5 49.6 1.0 CD2 A:LEU159 4.5 59.9 1.0 CG1 A:VAL143 4.6 59.8 1.0 SD A:MET304 4.8 63.9 1.0 O A:GLY303 4.9 53.8 1.0 CE1 A:PHE152 4.9 63.6 1.0 CA A:GLY307 4.9 47.4 1.0

Fluorine binding site 2 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F580 b:40.0 occ:1.00 FAC A:VFV580 0.0 40.0 1.0 CBE A:VFV580 1.3 45.7 1.0 CAV A:VFV580 2.3 37.6 1.0 CBK A:VFV580 2.4 36.8 1.0 CBN A:VFV580 2.7 34.9 1.0 N A:ALA311 3.3 45.7 1.0 CAT A:VFV580 3.4 37.2 1.0 CA A:ALA311 3.4 54.2 1.0 OAA A:VFV580 3.5 43.0 1.0 CB A:ALA311 3.5 59.7 1.0 CBJ A:VFV580 3.6 46.8 1.0 CAS A:VFV580 3.6 37.6 1.0 NBO A:VFV580 3.8 40.6 1.0 C A:LEU310 3.8 47.9 1.0 NBA A:VFV580 3.8 39.6 1.0 CAW A:VFV580 3.8 41.2 1.0 CB A:LEU310 3.9 58.0 1.0 CZ A:PHE139 4.0 60.1 1.0 CBC A:VFV580 4.1 43.3 1.0 CAR A:VFV580 4.1 45.3 1.0 O A:GLY307 4.2 53.4 1.0 CAG A:VFV580 4.3 40.9 1.0 O A:LEU310 4.3 55.1 1.0 CE1 A:PHE139 4.4 55.7 1.0 CA A:LEU310 4.5 54.6 1.0 CBG A:VFV580 4.7 61.3 1.0 CAU A:VFV580 4.8 43.3 1.0 C A:ALA311 4.8 53.7 1.0 CAN A:VFV580 5.0 64.2 1.0 CE2 A:PHE139 5.0 53.6 1.0

Fluorine binding site 3 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:71.0 occ:1.00 FAB A:VFV600 0.0 71.0 1.0 CBD A:VFV600 1.3 73.5 1.0 CAK A:VFV600 2.4 67.2 1.0 CAJ A:VFV600 2.4 71.5 1.0 CD2 F:LEU247 3.1 52.8 1.0 CG F:LEU247 3.5 54.9 1.0 CD2 F:LEU245 3.6 63.7 1.0 CAO A:VFV600 3.6 62.3 1.0 CAN A:VFV600 3.6 68.0 1.0 CD F:PRO246 3.6 56.5 1.0 N F:LEU247 3.7 59.3 1.0 CB F:LEU245 3.7 55.3 1.0 N F:PRO246 3.8 62.3 1.0 C F:PRO246 3.9 56.5 1.0 CA F:LEU247 4.1 55.0 1.0 CBG A:VFV600 4.1 60.4 1.0 CG F:LEU245 4.1 60.1 1.0 O F:PRO246 4.2 55.6 1.0 C F:LEU245 4.2 53.8 1.0 CG F:PRO246 4.2 54.5 1.0 CA F:LEU245 4.3 53.0 1.0 CB F:LEU247 4.4 51.1 1.0 CD1 F:LEU245 4.4 67.8 1.0 CA F:PRO246 4.4 60.0 1.0 CD2 A:LEU240 4.5 74.0 1.0 CD1 F:LEU247 4.7 63.1 1.0 O F:LEU245 5.0 54.0 1.0 CB F:PRO246 5.0 48.4 1.0

Fluorine binding site 4 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:70.1 occ:1.00 FAC A:VFV600 0.0 70.1 1.0 CBE A:VFV600 1.3 60.4 1.0 CAV A:VFV600 2.3 59.6 1.0 CBK A:VFV600 2.4 46.4 1.0 CBN A:VFV600 2.7 42.9 1.0 CZ2 A:TRP239 3.1 55.6 1.0 CH2 A:TRP239 3.3 60.1 1.0 CZ A:PHE105 3.3 54.5 1.0 CAS A:VFV600 3.6 47.1 1.0 CBJ A:VFV600 3.6 55.7 1.0 CAW A:VFV600 3.7 39.4 1.0 OAA A:VFV600 3.8 47.1 1.0 CE2 A:TRP239 3.8 58.3 1.0 NBA A:VFV600 3.9 43.1 1.0 CE2 A:PHE105 3.9 56.2 1.0 CAR A:VFV600 4.1 53.5 1.0 CZ3 A:TRP239 4.2 65.1 1.0 CBC A:VFV600 4.2 44.8 1.0 CE1 A:PHE105 4.3 49.5 1.0 O A:HOH2074 4.4 56.2 1.0 O A:MET100 4.4 60.3 1.0 NE1 A:TRP239 4.5 58.2 1.0 CE A:MET100 4.5 72.0 1.0 CD2 A:TRP239 4.6 55.5 1.0 NBO A:VFV600 4.6 43.9 1.0 CB A:VAL101 4.7 67.8 1.0 CBG A:VFV600 4.8 60.4 1.0 CB A:MET100 4.8 52.6 1.0 CE3 A:TRP239 4.8 60.0 1.0 CAE A:VFV580 4.8 47.5 1.0 CAU A:VFV600 4.9 43.7 1.0 CG2 A:VAL101 4.9 66.7 1.0 CAN A:VFV600 5.0 68.0 1.0

Fluorine binding site 5 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:F580 b:67.2 occ:1.00 FAB B:VFV580 0.0 67.2 1.0 CBD B:VFV580 1.3 73.1 1.0 CAJ B:VFV580 2.4 67.0 1.0 CAK B:VFV580 2.4 64.5 1.0 CA B:MET304 3.4 52.5 1.0 CD1 B:LEU159 3.5 67.5 1.0 CAN B:VFV580 3.6 62.4 1.0 CAO B:VFV580 3.6 57.9 1.0 CB B:MET304 3.6 55.5 1.0 CG B:MET304 3.8 58.5 1.0 O B:MET304 3.9 53.1 1.0 CG2 B:VAL143 4.1 61.9 1.0 CBG B:VFV580 4.1 53.1 1.0 C B:MET304 4.1 50.2 1.0 N B:MET304 4.4 50.5 1.0 O B:GLY303 4.6 55.5 1.0 CA B:GLY307 4.7 49.1 1.0 CG B:LEU159 4.7 65.4 1.0 SD B:MET304 4.7 63.5 1.0 CE1 B:PHE152 4.8 48.1 1.0 C B:GLY303 4.9 48.5 1.0 CD2 B:LEU159 4.9 65.4 1.0

Fluorine binding site 6 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:F580 b:35.4 occ:1.00 FAC B:VFV580 0.0 35.4 1.0 CBE B:VFV580 1.3 37.8 1.0 CAV B:VFV580 2.3 35.9 1.0 CBK B:VFV580 2.3 37.3 1.0 CBN B:VFV580 2.8 36.6 1.0 N B:ALA311 3.2 52.9 1.0 CA B:ALA311 3.3 50.7 1.0 CAT B:VFV580 3.3 35.4 1.0 OAA B:VFV580 3.5 35.8 1.0 CBJ B:VFV580 3.5 40.8 1.0 CB B:ALA311 3.6 50.6 1.0 CAS B:VFV580 3.6 40.7 1.0 C B:LEU310 3.7 49.2 1.0 NBO B:VFV580 3.7 39.4 1.0 CAW B:VFV580 3.8 37.3 1.0 NBA B:VFV580 3.9 38.7 1.0 CB B:LEU310 4.0 49.8 1.0 CZ B:PHE139 4.0 45.2 1.0 CAR B:VFV580 4.1 38.5 1.0 CBC B:VFV580 4.1 42.5 1.0 O B:LEU310 4.1 48.9 1.0 CAG B:VFV580 4.2 34.6 1.0 O B:GLY307 4.3 47.9 1.0 CE1 B:PHE139 4.4 46.9 1.0 CA B:LEU310 4.5 49.9 1.0 CBG B:VFV580 4.7 53.1 1.0 CAU B:VFV580 4.7 37.2 1.0 C B:ALA311 4.7 51.5 1.0 NAX B:VFV580 4.9 34.6 1.0 CAN B:VFV580 4.9 62.4 1.0

Fluorine binding site 7 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:69.0 occ:1.00 FAB B:VFV600 0.0 69.0 1.0 CBD B:VFV600 1.3 67.0 1.0 CAJ B:VFV600 2.4 65.6 1.0 CAK B:VFV600 2.4 58.6 1.0 CAN B:VFV600 3.6 66.4 1.0 CAO B:VFV600 3.6 54.4 1.0 CBG B:VFV600 4.1 60.8 1.0 CD2 B:LEU240 4.7 46.1 1.0

Fluorine binding site 8 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:72.0 occ:1.00 FAC B:VFV600 0.0 72.0 1.0 CBE B:VFV600 1.3 55.8 1.0 CAV B:VFV600 2.3 53.3 1.0 CBK B:VFV600 2.3 47.9 1.0 CBN B:VFV600 2.7 47.8 1.0 CZ2 B:TRP239 3.1 45.7 1.0 CH2 B:TRP239 3.2 48.0 1.0 CZ B:PHE105 3.4 49.6 1.0 CBJ B:VFV600 3.6 56.8 1.0 CAS B:VFV600 3.6 49.9 1.0 CAW B:VFV600 3.7 43.1 1.0 CE2 B:TRP239 3.8 45.4 1.0 OAA B:VFV600 3.8 46.7 1.0 CE2 B:PHE105 3.9 54.8 1.0 NBA B:VFV600 3.9 45.0 1.0 CZ3 B:TRP239 4.1 51.1 1.0 CAR B:VFV600 4.1 55.5 1.0 O B:MET100 4.2 48.4 1.0 CBC B:VFV600 4.3 48.0 1.0 CE1 B:PHE105 4.5 43.9 1.0 NE1 B:TRP239 4.5 41.6 1.0 CD2 B:TRP239 4.5 46.4 1.0 CB B:MET100 4.6 57.6 1.0 NBO B:VFV600 4.6 43.3 1.0 CE3 B:TRP239 4.7 50.8 1.0 CE B:MET100 4.7 52.6 1.0 CBG B:VFV600 4.7 60.8 1.0 CB B:VAL101 4.7 63.7 1.0 CAU B:VFV600 4.9 42.6 1.0 C B:MET100 4.9 47.7 1.0 CAE B:VFV580 5.0 50.6 1.0 CG2 B:VAL101 5.0 66.4 1.0

Fluorine binding site 9 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:F580 b:56.9 occ:1.00 FAB C:VFV580 0.0 56.9 1.0 CBD C:VFV580 1.3 67.9 1.0 CAJ C:VFV580 2.3 71.2 1.0 CAK C:VFV580 2.3 68.0 1.0 CD1 C:LEU159 3.3 68.8 1.0 CA C:MET304 3.5 53.3 1.0 CAN C:VFV580 3.6 64.9 1.0 CAO C:VFV580 3.6 62.6 1.0 CB C:MET304 3.6 53.4 1.0 CG C:MET304 3.8 60.1 1.0 O C:MET304 3.9 54.2 1.0 CBG C:VFV580 4.1 53.3 1.0 C C:MET304 4.2 49.4 1.0 CG C:LEU159 4.3 63.6 1.0 CD2 C:LEU159 4.4 58.2 1.0 CE C:MET304 4.4 55.1 1.0 N C:MET304 4.6 45.1 1.0 CG1 C:VAL143 4.7 57.9 1.0 SD C:MET304 4.8 59.0 1.0 O C:GLY303 4.8 53.8 1.0 CA C:GLY307 4.9 44.8 1.0 CE1 C:PHE152 5.0 54.2 1.0

Fluorine binding site 10 out of 32 in the Human Sterol 14-Alpha Demethylase (CYP51) in Complex with Vfv in P1 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 P1 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:F580 b:41.9 occ:1.00 FAC C:VFV580 0.0 41.9 1.0 CBE C:VFV580 1.3 49.1 1.0 CAV C:VFV580 2.3 40.8 1.0 CBK C:VFV580 2.4 36.9 1.0 CBN C:VFV580 2.8 36.3 1.0 CAT C:VFV580 3.1 40.7 1.0 N C:ALA311 3.2 54.9 1.0 CA C:ALA311 3.3 53.2 1.0 CB C:ALA311 3.4 50.6 1.0 CBJ C:VFV580 3.6 48.6 1.0 OAA C:VFV580 3.6 39.7 1.0 CAS C:VFV580 3.6 37.0 1.0 NBO C:VFV580 3.6 40.0 1.0 C C:LEU310 3.8 52.7 1.0 CAW C:VFV580 3.8 38.7 1.0 CZ C:PHE139 3.9 49.8 1.0 NBA C:VFV580 3.9 39.1 1.0 CB C:LEU310 4.0 48.2 1.0 CAG C:VFV580 4.0 44.2 1.0 CAR C:VFV580 4.1 43.7 1.0 CBC C:VFV580 4.2 43.2 1.0 O C:GLY307 4.2 50.3 1.0 O C:LEU310 4.2 55.0 1.0 CE1 C:PHE139 4.3 49.9 1.0 CA C:LEU310 4.5 49.4 1.0 CBG C:VFV580 4.7 53.3 1.0 CAU C:VFV580 4.8 43.8 1.0 CAN C:VFV580 4.8 64.9 1.0 C C:ALA311 4.8 51.2 1.0 CE2 C:PHE139 4.9 45.6 1.0 NAX C:VFV580 4.9 42.4 1.0

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