Fluorine in PDB 8ekt: CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)

All present enzymatic activity of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1):
1.14.13.70;

The structure of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1), PDB code: 8ekt 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)	29.89 / 2.29
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	99.453, 99.304, 107.915, 81.22, 84.08, 60.08
R / Rfree (%)	21.3 / 22.4

The structure of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) also contains other interesting chemical elements:

Iron

(Fe)

6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 42;

Binding sites:

The binding sites of Fluorine atom in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) (pdb code 8ekt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 42 binding sites of Fluorine where determined in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1), PDB code: 8ekt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:68.6 occ:1.00 FBE A:VT1502 0.0 68.6 1.0 CBD A:VT1502 1.3 87.0 1.0 FBG A:VT1502 2.1 88.2 1.0 FBF A:VT1502 2.1 66.8 1.0 CBC A:VT1502 2.3 91.5 1.0 OBB A:VT1502 3.5 82.5 1.0 CBH A:VT1502 4.3 69.3 1.0 O A:HOH700 4.4 42.6 1.0 CBA A:VT1502 4.4 69.0 1.0 CD2 A:PHE365 4.9 27.9 1.0 CG2 A:VAL221 5.0 49.0 1.0

Fluorine binding site 2 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:66.8 occ:1.00 FBF A:VT1502 0.0 66.8 1.0 CBD A:VT1502 1.3 87.0 1.0 FBE A:VT1502 2.1 68.6 1.0 FBG A:VT1502 2.1 88.2 1.0 CBC A:VT1502 2.3 91.5 1.0 O A:HOH700 2.3 42.6 1.0 OBB A:VT1502 2.9 82.5 1.0 CE2 A:PHE365 4.1 28.7 1.0 CBA A:VT1502 4.2 69.0 1.0 CD2 A:PHE365 4.3 27.9 1.0 CBH A:VT1502 4.7 69.3 1.0

Fluorine binding site 3 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:88.2 occ:1.00 FBG A:VT1502 0.0 88.2 1.0 CBD A:VT1502 1.3 87.0 1.0 FBE A:VT1502 2.1 68.6 1.0 FBF A:VT1502 2.1 66.8 1.0 CBC A:VT1502 2.3 91.5 1.0 OBB A:VT1502 2.6 82.5 1.0 CE A:MET471 3.3 116.6 1.0 CBH A:VT1502 3.4 69.3 1.0 CBA A:VT1502 3.4 69.0 1.0 O A:HOH700 3.7 42.6 1.0 CBI A:VT1502 4.6 62.4 1.0 CG1 A:VAL221 4.7 42.6 1.0 CAZ A:VT1502 4.7 66.4 1.0 SD A:MET471 5.0 117.7 1.0

Fluorine binding site 4 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:18.6 occ:1.00 FAR A:VT1502 0.0 18.6 1.0 CAQ A:VT1502 1.4 19.7 1.0 FAS A:VT1502 2.1 19.8 1.0 CAB A:VT1502 2.3 17.1 1.0 CAT A:VT1502 2.4 22.8 1.0 NBK A:VT1502 2.7 25.1 1.0 CAI A:VT1502 2.8 19.5 1.0 FAP A:VT1502 2.9 21.4 1.0 CAC A:VT1502 2.9 16.7 1.0 CAO A:VT1502 3.0 20.2 1.0 CE1 A:PHE293 3.5 20.7 1.0 OAA A:VT1502 3.6 15.0 1.0 CAU A:VT1502 3.6 25.5 1.0 CAJ A:VT1502 3.8 22.4 1.0 CZ A:PHE121 3.9 13.9 1.0 CBJ A:VT1502 4.0 31.6 1.0 CD1 A:PHE293 4.0 20.4 1.0 CAN A:VT1502 4.1 21.6 1.0 NAD A:VT1502 4.2 13.9 1.0 CZ A:PHE116 4.4 26.3 1.0 CE2 A:PHE121 4.4 13.7 1.0 CZ A:PHE293 4.4 22.1 1.0 CAV A:VT1502 4.7 30.8 1.0 CE1 A:PHE116 4.7 27.0 1.0 CAK A:VT1502 4.8 23.0 1.0 CAW A:VT1502 4.9 38.9 1.0 CAL A:VT1502 4.9 25.2 1.0 CB A:SER117 4.9 18.5 1.0 NAH A:VT1502 4.9 13.5 1.0

Fluorine binding site 5 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:19.8 occ:1.00 FAS A:VT1502 0.0 19.8 1.0 CAQ A:VT1502 1.4 19.7 1.0 FAR A:VT1502 2.1 18.6 1.0 CAB A:VT1502 2.4 17.1 1.0 CAT A:VT1502 2.4 22.8 1.0 CAI A:VT1502 2.8 19.5 1.0 CAU A:VT1502 2.8 25.5 1.0 OAA A:VT1502 2.8 15.0 1.0 CAJ A:VT1502 3.1 22.4 1.0 O A:HOH638 3.1 14.7 1.0 CE2 A:TYR127 3.3 10.8 1.0 NBK A:VT1502 3.5 25.1 1.0 CAC A:VT1502 3.7 16.7 1.0 CAO A:VT1502 3.7 20.2 1.0 OH A:TYR127 4.0 10.3 1.0 CZ A:TYR127 4.1 11.3 1.0 CAV A:VT1502 4.1 30.8 1.0 CAK A:VT1502 4.1 23.0 1.0 CD2 A:TYR127 4.2 13.4 1.0 FAP A:VT1502 4.3 21.4 1.0 CD2 A:TYR114 4.4 11.2 1.0 CBJ A:VT1502 4.6 31.6 1.0 CE2 A:TYR114 4.6 10.0 1.0 CAN A:VT1502 4.7 21.6 1.0 CG A:TYR114 4.7 12.5 1.0 CZ A:PHE116 4.8 26.3 1.0 NAD A:VT1502 4.8 13.9 1.0 CAL A:VT1502 4.8 25.2 1.0 CAW A:VT1502 4.9 38.9 1.0 CE2 A:PHE121 5.0 13.7 1.0

Fluorine binding site 6 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:21.4 occ:1.00 FAP A:VT1502 0.0 21.4 1.0 CAO A:VT1502 1.4 20.2 1.0 CAN A:VT1502 2.3 21.6 1.0 CAI A:VT1502 2.4 19.5 1.0 CAC A:VT1502 2.6 16.7 1.0 FAR A:VT1502 2.9 18.6 1.0 CAB A:VT1502 2.9 17.1 1.0 NAD A:VT1502 2.9 13.9 1.0 NAH A:VT1502 3.1 13.5 1.0 CD1 A:PHE293 3.2 20.4 1.0 CAQ A:VT1502 3.5 19.7 1.0 CAL A:VT1502 3.5 25.2 1.0 CAJ A:VT1502 3.6 22.4 1.0 CA A:ALA294 3.7 13.5 1.0 CE1 A:PHE293 3.7 20.7 1.0 CB A:ALA294 3.8 12.7 1.0 CAE A:VT1502 3.8 12.7 1.0 N A:ALA294 3.8 14.7 1.0 O A:ALA290 4.0 14.4 1.0 NAG A:VT1502 4.0 12.8 1.0 CAK A:VT1502 4.1 23.0 1.0 OAA A:VT1502 4.2 15.0 1.0 CZ A:PHE121 4.2 13.9 1.0 FAS A:VT1502 4.3 19.8 1.0 CG A:PHE293 4.4 19.4 1.0 NAF A:VT1502 4.4 10.0 1.0 C A:PHE293 4.4 14.6 1.0 CAT A:VT1502 4.6 22.8 1.0 NBK A:VT1502 4.6 25.1 1.0 FAM A:VT1502 4.6 25.6 1.0 CB A:PHE293 4.7 17.5 1.0 O A:PHE293 4.9 15.4 1.0 CE2 A:PHE121 4.9 13.7 1.0

Fluorine binding site 7 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:25.6 occ:1.00 FAM A:VT1502 0.0 25.6 1.0 CAL A:VT1502 1.4 25.2 1.0 CAN A:VT1502 2.3 21.6 1.0 CAK A:VT1502 2.3 23.0 1.0 CMD A:HEM501 3.3 10.4 1.0 CAO A:VT1502 3.6 20.2 1.0 CAJ A:VT1502 3.6 22.4 1.0 CB A:ALA290 3.8 13.4 1.0 C2D A:HEM501 4.0 10.5 1.0 CD2 A:LEU291 4.0 15.5 1.0 CAI A:VT1502 4.1 19.5 1.0 CD1 A:ILE141 4.4 13.2 1.0 O A:ALA290 4.4 14.4 1.0 C A:ALA290 4.5 13.7 1.0 C3D A:HEM501 4.6 11.0 1.0 FAP A:VT1502 4.6 21.4 1.0 CA A:ALA290 4.7 13.0 1.0 C1D A:HEM501 4.7 10.4 1.0 CHD A:HEM501 4.8 11.3 1.0 CAD A:HEM501 4.9 13.5 1.0 N A:LEU291 4.9 14.2 1.0 CG1 A:VAL126 4.9 21.2 1.0 CG2 A:VAL126 4.9 26.4 1.0 CE2 A:PHE121 5.0 13.7 1.0

Fluorine binding site 8 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:87.0 occ:1.00 FBE B:VT1502 0.0 87.0 1.0 CBD B:VT1502 1.3 96.4 1.0 FBG B:VT1502 2.1 86.6 1.0 FBF B:VT1502 2.1 87.4 1.0 CBC B:VT1502 2.3 95.2 1.0 OBB B:VT1502 3.5 84.2 1.0 CBH B:VT1502 4.4 68.6 1.0 CBA B:VT1502 4.5 71.1 1.0 CD2 B:PHE365 4.9 39.5 1.0 CE2 B:PHE365 4.9 40.2 1.0 CE B:MET471 5.0 101.5 1.0

Fluorine binding site 9 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:87.4 occ:1.00 FBF B:VT1502 0.0 87.4 1.0 CBD B:VT1502 1.3 96.4 1.0 FBE B:VT1502 2.1 87.0 1.0 FBG B:VT1502 2.1 86.6 1.0 CBC B:VT1502 2.3 95.2 1.0 OBB B:VT1502 2.7 84.2 1.0 CBA B:VT1502 4.0 71.1 1.0 CE2 B:PHE365 4.3 40.2 1.0 CD1 B:LEU364 4.4 56.6 1.0 CD2 B:PHE365 4.5 39.5 1.0 CBH B:VT1502 4.5 68.6 1.0 CE B:MET471 4.7 101.5 1.0

Fluorine binding site 10 out of 42 in the CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole- Based Ind Inhibitor Vt-1161(VT1) within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:86.6 occ:1.00 FBG B:VT1502 0.0 86.6 1.0 CBD B:VT1502 1.3 96.4 1.0 FBE B:VT1502 2.1 87.0 1.0 FBF B:VT1502 2.1 87.4 1.0 CBC B:VT1502 2.3 95.2 1.0 OBB B:VT1502 2.7 84.2 1.0 CE B:MET471 3.1 101.5 1.0 CBH B:VT1502 3.3 68.6 1.0 CBA B:VT1502 3.3 71.1 1.0 CBI B:VT1502 4.5 62.7 1.0 CAZ B:VT1502 4.6 75.1 1.0 SD B:MET471 4.7 93.8 1.0 CG1 B:VAL221 4.8 34.9 1.0

T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva. CYP51 From Acanthamoeba Castellanii in Complex with the Tetrazole-Based Inhibitor Vt-1161 To Be Published.