Fluorine in PDB 6ux0: Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51

The structure of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51, PDB code: 6ux0 was solved by V.Sharma, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	107.35 / 2.93
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	99.450, 99.060, 108.710, 92.61, 96.20, 120.09
R / Rfree (%)	21.3 / 30.8

The structure of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 (pdb code 6ux0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51, PDB code: 6ux0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:66.0 occ:1.00 F1 A:QKM502 0.0 66.0 1.0 C21 A:QKM502 1.3 64.8 1.0 C22 A:QKM502 2.3 66.2 1.0 C20 A:QKM502 2.4 62.8 1.0 CMD A:HEM501 3.2 62.8 1.0 CAD A:HEM501 3.2 69.9 1.0 C2D A:HEM501 3.3 66.0 1.0 C3D A:HEM501 3.4 67.6 1.0 CE2 A:QKM502 3.6 65.2 1.0 C19 A:QKM502 3.6 63.7 1.0 OH A:TYR127 3.8 63.8 1.0 CD2 A:QKM502 4.1 67.5 1.0 CG1 A:VAL126 4.2 99.7 1.0 CE2 A:TYR127 4.3 73.2 1.0 C1D A:HEM501 4.3 62.2 1.0 C4D A:HEM501 4.4 62.1 1.0 CZ A:TYR127 4.4 74.3 1.0 O1D A:HEM501 4.5 85.3 1.0 CBD A:HEM501 4.6 77.8 1.0 OH A:QKM502 4.8 57.3 1.0 CZ A:QKM502 4.8 64.9 1.0 ND A:HEM501 4.9 61.8 1.0 CGD A:HEM501 4.9 90.7 1.0 CD2 A:LEU138 4.9 80.5 1.0

Fluorine binding site 2 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:72.3 occ:1.00 F2 A:QKM502 0.0 72.3 1.0 CD2 A:QKM502 1.3 67.5 1.0 C19 A:QKM502 2.3 63.7 1.0 CE2 A:QKM502 2.4 65.2 1.0 C14 A:QKM502 2.8 64.0 1.0 CZ A:QKM502 2.9 64.9 1.0 N3 A:QKM502 3.3 69.4 1.0 CE1 A:QKM502 3.5 71.4 1.0 C22 A:QKM502 3.6 66.2 1.0 N5 A:QKM502 3.6 73.0 1.0 C20 A:QKM502 3.6 62.8 1.0 CD2 A:PHE293 3.7 92.3 1.0 N A:ALA294 4.0 68.0 1.0 CA A:ALA294 4.0 68.1 1.0 C21 A:QKM502 4.1 64.8 1.0 CB A:ALA294 4.1 70.9 1.0 CZ A:PHE121 4.1 72.3 1.0 C15 A:QKM502 4.2 71.9 1.0 OH A:QKM502 4.3 57.3 1.0 CB A:PHE293 4.5 85.8 1.0 CE2 A:PHE293 4.5 88.3 1.0 CD1 A:QKM502 4.5 72.2 1.0 CG A:PHE293 4.6 92.4 1.0 C16 A:QKM502 4.6 72.1 1.0 C3 A:QKM502 4.6 73.5 1.0 C A:PHE293 4.6 77.8 1.0 O A:ALA290 4.8 64.1 1.0 CE2 A:PHE121 4.9 68.5 1.0 N4 A:QKM502 5.0 67.5 1.0 CE1 A:PHE121 5.0 70.7 1.0

Fluorine binding site 3 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:63.4 occ:1.00 F1 B:QKM502 0.0 63.4 1.0 C21 B:QKM502 1.4 75.6 1.0 C20 B:QKM502 2.3 78.8 1.0 C22 B:QKM502 2.4 74.0 1.0 CMD B:HEM501 3.2 66.5 1.0 C2D B:HEM501 3.4 62.8 1.0 C19 B:QKM502 3.6 81.3 1.0 CAD B:HEM501 3.7 73.0 1.0 C3D B:HEM501 3.7 65.5 1.0 CE2 B:QKM502 3.7 68.0 1.0 OH B:TYR127 3.9 76.8 1.0 CD2 B:QKM502 4.2 75.1 1.0 C1D B:HEM501 4.3 56.9 1.0 CG1 B:VAL126 4.3 80.8 1.0 CE2 B:TYR127 4.4 75.7 1.0 CZ B:TYR127 4.5 77.4 1.0 C4D B:HEM501 4.6 64.7 1.0 CD2 B:LEU138 4.7 71.2 1.0 CHD B:HEM501 4.9 54.7 1.0 OH B:QKM502 4.9 68.7 1.0 ND B:HEM501 5.0 61.2 1.0 CZ B:QKM502 5.0 63.3 1.0

Fluorine binding site 4 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:70.3 occ:1.00 F2 B:QKM502 0.0 70.3 1.0 CD2 B:QKM502 1.3 75.1 1.0 C19 B:QKM502 2.3 81.3 1.0 CE2 B:QKM502 2.4 68.0 1.0 C14 B:QKM502 2.8 60.6 1.0 CZ B:QKM502 2.8 63.3 1.0 CE1 B:QKM502 3.2 67.1 1.0 CD2 B:PHE293 3.3 90.6 1.0 N3 B:QKM502 3.3 64.8 1.0 CE2 B:PHE293 3.4 86.4 1.0 N5 B:QKM502 3.5 65.4 1.0 C20 B:QKM502 3.6 78.8 1.0 C22 B:QKM502 3.6 74.0 1.0 C21 B:QKM502 4.1 75.6 1.0 CD1 B:QKM502 4.2 65.4 1.0 OH B:QKM502 4.2 68.7 1.0 CZ B:PHE121 4.2 82.1 1.0 C3 B:QKM502 4.3 70.2 1.0 CB B:ALA294 4.3 73.4 1.0 CA B:ALA294 4.4 74.4 1.0 C15 B:QKM502 4.4 69.1 1.0 N B:ALA294 4.5 77.5 1.0 C16 B:QKM502 4.6 69.8 1.0 CG B:PHE293 4.6 94.9 1.0 N B:QKM502 4.7 74.3 1.0 CZ B:PHE293 4.7 82.8 1.0 CE2 B:PHE121 4.9 84.0 1.0 O B:ALA290 5.0 65.8 1.0

Fluorine binding site 5 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ C:F502 b:69.1 occ:1.00 F1 C:QKM502 0.0 69.1 1.0 C21 C:QKM502 1.3 75.2 1.0 C22 C:QKM502 2.3 79.1 1.0 C20 C:QKM502 2.4 65.7 1.0 CMD C:HEM501 3.0 61.0 1.0 C2D C:HEM501 3.2 58.6 1.0 C3D C:HEM501 3.4 56.1 1.0 CAD C:HEM501 3.4 61.0 1.0 C19 C:QKM502 3.6 64.6 1.0 CE2 C:QKM502 3.6 71.9 1.0 OH C:TYR127 3.8 59.7 1.0 CD2 C:QKM502 4.0 66.2 1.0 C1D C:HEM501 4.1 59.7 1.0 CG1 C:VAL126 4.2 96.0 1.0 CBD C:HEM501 4.3 69.8 1.0 C4D C:HEM501 4.4 56.7 1.0 CZ C:TYR127 4.5 64.0 1.0 CE2 C:TYR127 4.6 66.8 1.0 ND C:HEM501 4.7 61.0 1.0 CHD C:HEM501 4.7 59.2 1.0 CGD C:HEM501 4.8 81.6 1.0 CD2 C:LEU138 4.8 99.9 1.0 O1D C:HEM501 4.9 69.1 1.0 CZ C:QKM502 4.9 71.4 1.0 OH C:QKM502 4.9 70.5 1.0

Fluorine binding site 6 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ C:F502 b:72.6 occ:1.00 F2 C:QKM502 0.0 72.6 1.0 CD2 C:QKM502 1.3 66.2 1.0 C19 C:QKM502 2.3 64.6 1.0 CE2 C:QKM502 2.3 71.9 1.0 C14 C:QKM502 2.8 66.5 1.0 CZ C:QKM502 2.9 71.4 1.0 CE1 C:QKM502 3.3 76.0 1.0 CD1 C:PHE293 3.3 98.3 1.0 N3 C:QKM502 3.4 74.7 1.0 CE1 C:PHE293 3.5 92.4 1.0 N5 C:QKM502 3.5 67.5 1.0 C22 C:QKM502 3.5 79.1 1.0 C20 C:QKM502 3.6 65.7 1.0 C21 C:QKM502 4.0 75.2 1.0 CZ C:PHE121 4.1 84.2 1.0 CB C:ALA294 4.2 76.7 1.0 OH C:QKM502 4.2 70.5 1.0 CA C:ALA294 4.2 72.4 1.0 N C:ALA294 4.3 68.2 1.0 C3 C:QKM502 4.4 82.6 1.0 CD1 C:QKM502 4.5 77.2 1.0 C15 C:QKM502 4.5 72.7 1.0 CG C:PHE293 4.6 90.4 1.0 C16 C:QKM502 4.6 67.2 1.0 O C:ALA290 4.7 60.9 1.0 N C:QKM502 4.7 93.8 1.0 CZ C:PHE293 4.8 90.3 1.0 CE1 C:PHE121 4.8 76.3 1.0

Fluorine binding site 7 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ D:F502 b:0.7 occ:1.00 F1 D:QKM502 0.0 0.7 1.0 C21 D:QKM502 1.3 94.2 1.0 C22 D:QKM502 2.3 82.0 1.0 C20 D:QKM502 2.3 92.1 1.0 CMD D:HEM501 3.3 67.6 1.0 CAD D:HEM501 3.6 77.7 1.0 C19 D:QKM502 3.6 90.0 1.0 CE2 D:QKM502 3.6 79.5 1.0 C2D D:HEM501 3.6 65.0 1.0 C3D D:HEM501 3.8 69.5 1.0 CD2 D:QKM502 4.0 86.3 1.0 CG1 D:VAL126 4.1 96.0 1.0 OH D:TYR127 4.3 76.1 1.0 C1D D:HEM501 4.6 62.9 1.0 CE2 D:TYR127 4.6 86.5 1.0 CBD D:HEM501 4.6 86.9 1.0 CZ D:TYR127 4.8 82.2 1.0 OH D:QKM502 4.8 80.7 1.0 C4D D:HEM501 4.8 64.5 1.0 CZ D:QKM502 4.8 82.6 1.0 O1D D:HEM501 4.9 0.9 1.0 CGD D:HEM501 4.9 97.7 1.0 CG2 D:VAL126 5.0 96.3 1.0

Fluorine binding site 8 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ D:F502 b:85.9 occ:1.00 F2 D:QKM502 0.0 85.9 1.0 CD2 D:QKM502 1.3 86.3 1.0 C19 D:QKM502 2.3 90.0 1.0 CE2 D:QKM502 2.4 79.5 1.0 C14 D:QKM502 2.8 76.2 1.0 CZ D:QKM502 2.9 82.6 1.0 CD1 D:PHE293 3.2 88.5 1.0 N3 D:QKM502 3.3 78.6 1.0 N5 D:QKM502 3.3 78.5 1.0 CE1 D:QKM502 3.3 87.9 1.0 CE1 D:PHE293 3.5 87.3 1.0 C20 D:QKM502 3.6 92.1 1.0 C22 D:QKM502 3.6 82.0 1.0 CZ D:PHE121 4.0 77.4 1.0 C21 D:QKM502 4.0 94.2 1.0 CB D:ALA294 4.3 73.0 1.0 OH D:QKM502 4.3 80.7 1.0 CA D:ALA294 4.3 69.8 1.0 O D:ALA290 4.4 69.0 1.0 C3 D:QKM502 4.4 81.8 1.0 CG D:PHE293 4.4 95.6 1.0 C15 D:QKM502 4.4 83.0 1.0 CD1 D:QKM502 4.4 90.3 1.0 N D:ALA294 4.4 73.2 1.0 C16 D:QKM502 4.4 82.9 1.0 CE2 D:PHE121 4.6 75.3 1.0 CB D:PHE293 4.9 91.5 1.0 CZ D:PHE293 4.9 89.7 1.0 N D:QKM502 4.9 82.5 1.0 CE1 D:PHE121 4.9 75.2 1.0

Fluorine binding site 9 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ E:F502 b:90.9 occ:1.00 F1 E:QKM502 0.0 90.9 1.0 C21 E:QKM502 1.3 82.4 1.0 C22 E:QKM502 2.3 76.5 1.0 C20 E:QKM502 2.3 76.8 1.0 CMD E:HEM501 3.5 74.1 1.0 OH E:TYR127 3.5 76.1 1.0 CE2 E:QKM502 3.6 70.5 1.0 C19 E:QKM502 3.6 70.2 1.0 CAD E:HEM501 3.7 77.6 1.0 C2D E:HEM501 3.8 69.4 1.0 C3D E:HEM501 3.9 72.0 1.0 CD2 E:QKM502 4.0 69.4 1.0 CZ E:TYR127 4.1 79.6 1.0 CG1 E:VAL126 4.1 85.9 1.0 CE2 E:TYR127 4.2 78.3 1.0 OH E:QKM502 4.6 61.1 1.0 CD2 E:LEU138 4.6 81.0 1.0 O1D E:HEM501 4.7 91.5 1.0 CZ E:QKM502 4.8 71.3 1.0 C1D E:HEM501 4.8 65.4 1.0 C4D E:HEM501 4.9 70.1 1.0

Fluorine binding site 10 out of 12 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ E:F502 b:76.8 occ:1.00 F2 E:QKM502 0.0 76.8 1.0 CD2 E:QKM502 1.3 69.4 1.0 C19 E:QKM502 2.2 70.2 1.0 CE2 E:QKM502 2.4 70.5 1.0 C14 E:QKM502 2.9 67.9 1.0 CZ E:QKM502 3.0 71.3 1.0 N3 E:QKM502 3.1 74.7 1.0 N5 E:QKM502 3.1 83.1 1.0 CE1 E:QKM502 3.4 80.8 1.0 C20 E:QKM502 3.5 76.8 1.0 CD2 E:PHE293 3.5 0.1 1.0 C22 E:QKM502 3.6 76.5 1.0 C21 E:QKM502 4.0 82.4 1.0 C15 E:QKM502 4.0 88.3 1.0 CE2 E:PHE293 4.0 0.8 1.0 CB E:ALA294 4.0 81.5 1.0 C16 E:QKM502 4.1 89.2 1.0 CA E:ALA294 4.1 83.5 1.0 N E:ALA294 4.2 94.6 1.0 OH E:QKM502 4.3 61.1 1.0 CD1 E:QKM502 4.4 79.8 1.0 CZ E:PHE121 4.5 70.7 1.0 C3 E:QKM502 4.5 92.8 1.0 O E:ALA290 4.6 98.0 1.0 N4 E:QKM502 4.6 96.2 1.0 CG E:PHE293 4.6 0.8 1.0 C E:PHE293 4.8 97.7 1.0 CB E:PHE293 4.9 0.1 1.0

V.Sharma, B.Shing, L.Hernandez-Alvarez, A.Debnath, L.M.Podust. Domain-Swap Dimerization of Acanthamoeba Castellanii CYP51 and A Unique Mechanism of Inactivation By Isavuconazole. Mol.Pharmacol. V. 98 770 2020.
ISSN: ESSN 1521-0111
PubMed: 33008918
DOI: 10.1124/MOLPHARM.120.000092