Iron 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:

Fluorine

(F)

12 atoms

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

Iron binding site 1 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:58.1 occ:1.00 FE A:HEM501 0.0 58.1 1.0 ND A:HEM501 1.9 61.8 1.0 NA A:HEM501 2.0 71.4 1.0 NC A:HEM501 2.1 58.4 1.0 NB A:HEM501 2.1 57.6 1.0 N4 A:QKM502 2.1 67.5 1.0 SG A:CYS434 2.2 56.3 1.0 C4D A:HEM501 2.9 62.1 1.0 C1D A:HEM501 3.0 62.2 1.0 C15 A:QKM502 3.0 71.9 1.0 C1A A:HEM501 3.0 69.8 1.0 C4B A:HEM501 3.0 57.1 1.0 C4A A:HEM501 3.0 75.8 1.0 C1C A:HEM501 3.0 57.4 1.0 C1B A:HEM501 3.1 64.8 1.0 C4C A:HEM501 3.1 60.5 1.0 C16 A:QKM502 3.3 72.1 1.0 CHA A:HEM501 3.3 64.6 1.0 CB A:CYS434 3.4 63.3 1.0 CHC A:HEM501 3.4 58.4 1.0 CHD A:HEM501 3.4 61.1 1.0 CHB A:HEM501 3.5 70.4 1.0 CA A:CYS434 4.1 63.0 1.0 C2A A:HEM501 4.2 81.8 1.0 C3A A:HEM501 4.2 84.6 1.0 N3 A:QKM502 4.2 69.4 1.0 C3D A:HEM501 4.2 67.6 1.0 C2C A:HEM501 4.2 60.8 1.0 C2D A:HEM501 4.2 66.0 1.0 C3C A:HEM501 4.3 58.9 1.0 C2B A:HEM501 4.3 64.7 1.0 C3B A:HEM501 4.3 60.6 1.0 N5 A:QKM502 4.4 73.0 1.0 N A:GLY436 4.7 64.7 1.0 C A:CYS434 4.8 67.8 1.0 CB A:ALA294 4.9 70.9 1.0 N A:MET435 4.9 69.1 1.0

Iron binding site 2 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:64.5 occ:1.00 FE B:HEM501 0.0 64.5 1.0 ND B:HEM501 1.9 61.2 1.0 NA B:HEM501 2.0 62.6 1.0 NC B:HEM501 2.1 61.8 1.0 NB B:HEM501 2.1 58.3 1.0 N4 B:QKM502 2.1 74.2 1.0 SG B:CYS434 2.2 63.8 1.0 C4D B:HEM501 2.9 64.7 1.0 C1D B:HEM501 2.9 56.9 1.0 C1A B:HEM501 3.0 59.2 1.0 C15 B:QKM502 3.0 69.1 1.0 C4B B:HEM501 3.0 55.7 1.0 C4A B:HEM501 3.0 68.0 1.0 C1C B:HEM501 3.0 60.0 1.0 C1B B:HEM501 3.1 63.9 1.0 C4C B:HEM501 3.1 62.0 1.0 C16 B:QKM502 3.3 69.8 1.0 CHA B:HEM501 3.4 61.5 1.0 CHC B:HEM501 3.4 55.0 1.0 CHD B:HEM501 3.4 54.7 1.0 CB B:CYS434 3.4 63.4 1.0 CHB B:HEM501 3.4 65.5 1.0 CA B:CYS434 4.2 59.9 1.0 C2A B:HEM501 4.2 63.7 1.0 C3A B:HEM501 4.2 68.2 1.0 C2D B:HEM501 4.2 62.8 1.0 N3 B:QKM502 4.2 64.8 1.0 C3D B:HEM501 4.2 65.5 1.0 C2C B:HEM501 4.3 66.3 1.0 C3C B:HEM501 4.3 65.9 1.0 C2B B:HEM501 4.3 63.6 1.0 C3B B:HEM501 4.3 57.7 1.0 N5 B:QKM502 4.4 65.4 1.0 N B:GLY436 4.7 69.2 1.0 C B:CYS434 4.9 60.7 1.0 CA B:GLY436 5.0 69.3 1.0 N B:MET435 5.0 62.1 1.0

Iron binding site 3 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe503 b:76.8 occ:1.00 N C:PHE84 3.5 0.2 1.0 N B:PHE84 3.5 0.1 1.0 CA C:PHE84 3.9 0.7 1.0 CD1 B:PHE84 3.9 0.8 1.0 CA B:PHE84 4.2 0.8 1.0 CE1 B:PHE84 4.3 96.1 1.0 C B:VAL83 4.5 0.1 1.0 CD1 C:PHE84 4.5 0.6 1.0 C C:VAL83 4.5 0.8 1.0 CA B:VAL83 4.5 0.3 1.0 CG1 B:VAL83 4.6 92.6 1.0 CA C:VAL83 4.7 0.3 1.0 O C:PHE84 4.7 0.8 1.0 C C:PHE84 4.8 0.1 1.0 CG B:PHE84 4.8 0.2 1.0 CG1 C:VAL83 4.9 0.9 1.0

Iron binding site 4 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:61.1 occ:1.00 FE C:HEM501 0.0 61.1 1.0 ND C:HEM501 1.9 61.0 1.0 NA C:HEM501 2.0 64.0 1.0 NC C:HEM501 2.1 63.8 1.0 NB C:HEM501 2.1 62.2 1.0 N4 C:QKM502 2.1 69.2 1.0 SG C:CYS434 2.3 57.8 1.0 C4D C:HEM501 2.9 56.7 1.0 C1D C:HEM501 3.0 59.7 1.0 C1A C:HEM501 3.0 61.7 1.0 C15 C:QKM502 3.0 72.7 1.0 C4B C:HEM501 3.0 60.5 1.0 C4A C:HEM501 3.0 63.7 1.0 C1C C:HEM501 3.1 64.7 1.0 C1B C:HEM501 3.1 69.9 1.0 C4C C:HEM501 3.1 61.4 1.0 C16 C:QKM502 3.3 67.2 1.0 CHA C:HEM501 3.3 60.3 1.0 CHC C:HEM501 3.4 62.8 1.0 CHB C:HEM501 3.4 64.0 1.0 CHD C:HEM501 3.5 59.2 1.0 CB C:CYS434 3.5 64.5 1.0 CA C:CYS434 4.1 69.1 1.0 C2A C:HEM501 4.2 64.8 1.0 C3A C:HEM501 4.2 64.9 1.0 C2D C:HEM501 4.2 58.6 1.0 N3 C:QKM502 4.2 74.7 1.0 C3D C:HEM501 4.2 56.1 1.0 C2C C:HEM501 4.3 67.9 1.0 C2B C:HEM501 4.3 70.4 1.0 C3B C:HEM501 4.3 65.3 1.0 C3C C:HEM501 4.3 65.8 1.0 N5 C:QKM502 4.4 67.5 1.0 N C:GLY436 4.5 66.9 1.0 CA C:GLY436 4.8 71.4 1.0 C C:CYS434 4.9 73.4 1.0

Iron binding site 5 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:64.0 occ:1.00 FE D:HEM501 0.0 64.0 1.0 ND D:HEM501 1.9 65.2 1.0 NA D:HEM501 2.0 56.5 1.0 NC D:HEM501 2.1 57.9 1.0 NB D:HEM501 2.1 58.5 1.0 SG D:CYS434 2.2 74.9 1.0 N4 D:QKM502 2.2 80.9 1.0 C1D D:HEM501 2.9 62.9 1.0 C4D D:HEM501 3.0 64.5 1.0 C1A D:HEM501 3.0 60.2 1.0 C4A D:HEM501 3.0 54.3 1.0 C15 D:QKM502 3.0 83.0 1.0 C1B D:HEM501 3.0 58.5 1.0 C4B D:HEM501 3.0 54.1 1.0 C4C D:HEM501 3.1 62.4 1.0 C1C D:HEM501 3.1 53.5 1.0 CHA D:HEM501 3.4 61.5 1.0 CHB D:HEM501 3.4 55.7 1.0 CHD D:HEM501 3.4 63.8 1.0 C16 D:QKM502 3.4 82.9 1.0 CHC D:HEM501 3.4 53.9 1.0 CB D:CYS434 3.6 80.1 1.0 C2A D:HEM501 4.2 63.3 1.0 C3A D:HEM501 4.2 57.9 1.0 C2D D:HEM501 4.2 65.0 1.0 CA D:CYS434 4.2 78.0 1.0 C3D D:HEM501 4.2 69.5 1.0 N3 D:QKM502 4.3 78.6 1.0 C2B D:HEM501 4.3 62.2 1.0 C2C D:HEM501 4.3 57.9 1.0 C3C D:HEM501 4.3 62.9 1.0 C3B D:HEM501 4.3 56.4 1.0 N5 D:QKM502 4.5 78.5 1.0 N D:GLY436 4.6 74.8 1.0 N D:MET435 4.8 78.0 1.0 C D:CYS434 4.8 80.7 1.0

Iron binding site 6 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:71.1 occ:1.00 FE E:HEM501 0.0 71.1 1.0 ND E:HEM501 1.9 67.9 1.0 NA E:HEM501 2.0 62.3 1.0 NC E:HEM501 2.1 66.8 1.0 NB E:HEM501 2.1 60.5 1.0 SG E:CYS434 2.2 75.5 1.0 N4 E:QKM502 2.3 96.2 1.0 C1D E:HEM501 2.9 65.4 1.0 C4D E:HEM501 3.0 70.1 1.0 C4A E:HEM501 3.0 61.1 1.0 C1B E:HEM501 3.0 62.0 1.0 C1A E:HEM501 3.0 65.3 1.0 C4B E:HEM501 3.0 60.7 1.0 C15 E:QKM502 3.1 88.3 1.0 C4C E:HEM501 3.1 71.9 1.0 C1C E:HEM501 3.1 69.5 1.0 CB E:CYS434 3.3 76.0 1.0 CHB E:HEM501 3.4 64.4 1.0 CHD E:HEM501 3.4 69.6 1.0 CHA E:HEM501 3.4 68.5 1.0 CHC E:HEM501 3.4 65.9 1.0 C16 E:QKM502 3.5 89.2 1.0 CA E:CYS434 4.0 69.9 1.0 C2D E:HEM501 4.2 69.4 1.0 C3A E:HEM501 4.2 66.3 1.0 C3D E:HEM501 4.2 72.0 1.0 C2A E:HEM501 4.2 66.1 1.0 C2B E:HEM501 4.3 61.9 1.0 N3 E:QKM502 4.3 74.7 1.0 C3B E:HEM501 4.3 61.1 1.0 C2C E:HEM501 4.3 75.5 1.0 C3C E:HEM501 4.3 73.7 1.0 N5 E:QKM502 4.6 83.1 1.0 C E:CYS434 4.7 65.6 1.0 N E:GLY436 4.7 63.2 1.0

Iron binding site 7 out of 8 in the Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe501 b:65.3 occ:1.00 FE F:HEM501 0.0 65.3 1.0 ND F:HEM501 1.9 61.6 1.0 N4 F:QKM502 1.9 50.7 1.0 NA F:HEM501 2.0 62.6 1.0 NC F:HEM501 2.1 71.1 1.0 NB F:HEM501 2.1 73.4 1.0 SG F:CYS434 2.2 61.9 1.0 C15 F:QKM502 2.8 53.8 1.0 C1D F:HEM501 2.9 65.2 1.0 C4D F:HEM501 2.9 61.2 1.0 C1A F:HEM501 3.0 61.0 1.0 C4A F:HEM501 3.0 63.6 1.0 C16 F:QKM502 3.0 50.9 1.0 C1B F:HEM501 3.1 80.7 1.0 C4B F:HEM501 3.1 70.1 1.0 C4C F:HEM501 3.1 69.0 1.0 C1C F:HEM501 3.1 69.2 1.0 CB F:CYS434 3.3 65.3 1.0 CHA F:HEM501 3.4 63.5 1.0 CHD F:HEM501 3.4 66.8 1.0 CHB F:HEM501 3.4 75.1 1.0 CHC F:HEM501 3.4 65.8 1.0 CA F:CYS434 4.0 63.4 1.0 N3 F:QKM502 4.0 55.9 1.0 N5 F:QKM502 4.1 55.1 1.0 C2D F:HEM501 4.1 62.6 1.0 C3D F:HEM501 4.2 59.3 1.0 C3A F:HEM501 4.2 55.3 1.0 C2A F:HEM501 4.2 55.4 1.0 C3C F:HEM501 4.3 68.1 1.0 C2C F:HEM501 4.3 69.3 1.0 C2B F:HEM501 4.3 79.4 1.0 C3B F:HEM501 4.3 77.3 1.0 N F:GLY436 4.6 75.8 1.0 C F:CYS434 4.7 67.6 1.0 N F:MET435 4.9 74.7 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Isavuconazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe503 b:81.0 occ:1.00 N F:PHE84 3.6 1.0 1.0 N A:PHE84 3.8 91.1 1.0 CA F:PHE84 4.1 100.0 1.0 CA A:PHE84 4.3 91.5 1.0 CD1 F:PHE84 4.3 98.6 1.0 C F:VAL83 4.6 98.0 1.0 CA F:VAL83 4.7 88.2 1.0 C A:VAL83 4.7 90.7 1.0 CA A:VAL83 4.7 91.0 1.0 CE1 F:PHE84 4.7 0.9 1.0 CG1 A:VAL83 4.8 84.3 1.0 O A:PHE84 4.8 81.9 1.0 CG1 F:VAL83 4.9 78.5 1.0 CG F:PHE84 4.9 96.5 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