Iron in PDB 2ij7: Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole

The structure of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole, PDB code: 2ij7 was solved by A.Roujeinikova, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.805, 129.898, 323.393, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 22.6

The structure of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole also contains other interesting chemical elements:

Fluorine

(F)

16 atoms

The binding sites of Iron atom in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole (pdb code 2ij7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole, PDB code: 2ij7:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe462 b:21.1 occ:1.00 FE A:HEM462 0.0 21.1 1.0 NC A:HEM462 2.0 19.9 1.0 NA A:HEM462 2.0 20.6 1.0 NB A:HEM462 2.0 18.9 1.0 ND A:HEM462 2.1 24.2 1.0 SG A:CYS345 2.3 20.3 1.0 N2 A:TPF2472 2.3 18.9 0.4 O A:HOH2792 2.3 18.3 0.6 C4C A:HEM462 2.9 20.3 1.0 C4 A:TPF2472 3.0 20.0 0.4 C4A A:HEM462 3.0 20.1 1.0 C1D A:HEM462 3.0 23.6 1.0 C1C A:HEM462 3.0 20.0 1.0 C1B A:HEM462 3.1 18.8 1.0 C4B A:HEM462 3.1 17.9 1.0 C1A A:HEM462 3.1 21.8 1.0 C4D A:HEM462 3.1 23.9 1.0 CHD A:HEM462 3.3 21.9 1.0 C3 A:TPF2472 3.4 20.9 0.4 CHB A:HEM462 3.4 19.9 1.0 CB A:CYS345 3.4 20.4 1.0 CHC A:HEM462 3.4 17.9 1.0 CHA A:HEM462 3.5 23.4 1.0 N3 A:TPF2472 4.2 19.3 0.4 C3C A:HEM462 4.2 23.6 1.0 C3A A:HEM462 4.2 19.6 1.0 CA A:CYS345 4.2 20.7 1.0 C2A A:HEM462 4.2 19.8 1.0 C2C A:HEM462 4.3 21.0 1.0 C3B A:HEM462 4.3 17.6 1.0 C2B A:HEM462 4.3 17.9 1.0 C2D A:HEM462 4.3 23.6 1.0 C3D A:HEM462 4.3 25.4 1.0 N1 A:TPF2472 4.4 21.1 0.4 N5 A:TPF2472 4.5 25.3 0.6 OG A:SER237 4.7 19.0 1.0 C7 A:TPF2472 4.9 24.5 0.6 CD A:PRO346 4.9 21.8 1.0 N A:GLY347 5.0 20.9 1.0 CB A:SER237 5.0 18.3 1.0 C A:CYS345 5.0 20.7 1.0

Iron binding site 2 out of 6 in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe462 b:22.2 occ:1.00 FE B:HEM462 0.0 22.2 1.0 NC B:HEM462 2.0 21.8 1.0 NA B:HEM462 2.1 20.3 1.0 NB B:HEM462 2.1 20.2 1.0 ND B:HEM462 2.1 22.3 1.0 O B:HOH2834 2.2 22.8 1.0 SG B:CYS345 2.3 22.3 1.0 C4B B:HEM462 3.0 18.8 1.0 C4C B:HEM462 3.0 22.6 1.0 C1C B:HEM462 3.1 22.0 1.0 C1D B:HEM462 3.1 20.9 1.0 C4A B:HEM462 3.1 19.7 1.0 C1A B:HEM462 3.1 21.4 1.0 C4D B:HEM462 3.1 22.1 1.0 C1B B:HEM462 3.1 19.7 1.0 CHD B:HEM462 3.4 22.1 1.0 CHC B:HEM462 3.4 20.7 1.0 CB B:CYS345 3.5 23.2 1.0 CHB B:HEM462 3.5 19.9 1.0 CHA B:HEM462 3.5 21.8 1.0 C3C B:HEM462 4.3 22.8 1.0 C3B B:HEM462 4.3 20.9 1.0 C2C B:HEM462 4.3 23.3 1.0 C2D B:HEM462 4.3 22.0 1.0 C2A B:HEM462 4.3 22.1 1.0 CA B:CYS345 4.3 23.4 1.0 C3A B:HEM462 4.3 21.8 1.0 C3D B:HEM462 4.3 23.1 1.0 C2B B:HEM462 4.3 20.0 1.0 OG B:SER237 4.4 21.0 1.0 N5 B:TPF2470 4.4 24.3 1.0 CB B:SER237 4.7 20.8 1.0 C7 B:TPF2470 4.9 27.0 1.0 CD B:PRO346 4.9 24.7 1.0 N B:GLY347 4.9 25.4 1.0 C B:CYS345 5.0 24.2 1.0

Iron binding site 3 out of 6 in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe462 b:20.4 occ:1.00 FE C:HEM462 0.0 20.4 1.0 NC C:HEM462 2.0 17.1 1.0 ND C:HEM462 2.0 19.8 1.0 NB C:HEM462 2.1 18.5 1.0 NA C:HEM462 2.1 20.1 1.0 SG C:CYS345 2.3 21.0 1.0 O C:HOH2494 2.4 23.8 1.0 C4C C:HEM462 3.0 20.6 1.0 C1C C:HEM462 3.0 18.8 1.0 C1D C:HEM462 3.0 21.0 1.0 C1A C:HEM462 3.1 19.7 1.0 C4A C:HEM462 3.1 19.3 1.0 C4D C:HEM462 3.1 22.1 1.0 C1B C:HEM462 3.1 19.2 1.0 C4B C:HEM462 3.1 19.2 1.0 CHD C:HEM462 3.3 21.2 1.0 CHC C:HEM462 3.4 17.9 1.0 CHB C:HEM462 3.4 19.0 1.0 CHA C:HEM462 3.4 21.3 1.0 CB C:CYS345 3.5 21.4 1.0 C3C C:HEM462 4.2 20.3 1.0 C2C C:HEM462 4.2 20.2 1.0 C2D C:HEM462 4.3 23.6 1.0 C2A C:HEM462 4.3 20.5 1.0 C3A C:HEM462 4.3 18.1 1.0 CA C:CYS345 4.3 22.2 1.0 C3D C:HEM462 4.3 23.1 1.0 C3B C:HEM462 4.3 19.1 1.0 C2B C:HEM462 4.3 18.8 1.0 N5 C:TPF2471 4.4 33.4 1.0 OG C:SER237 4.5 21.2 1.0 CB C:SER237 4.8 19.4 1.0 C7 C:TPF2471 4.9 35.1 1.0 N C:GLY347 4.9 23.3 1.0 C C:CYS345 4.9 22.6 1.0 CD C:PRO346 5.0 22.7 1.0

Iron binding site 4 out of 6 in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe462 b:25.0 occ:1.00 FE D:HEM462 0.0 25.0 1.0 NA D:HEM462 2.0 24.1 1.0 NC D:HEM462 2.0 23.8 1.0 ND D:HEM462 2.0 28.6 1.0 NB D:HEM462 2.1 25.2 1.0 O D:HOH2748 2.3 22.1 0.6 N2 D:TPF2473 2.3 26.4 0.3 SG D:CYS345 2.3 23.8 1.0 C4 D:TPF2473 3.0 27.6 0.3 C4A D:HEM462 3.0 22.7 1.0 C4C D:HEM462 3.0 24.6 1.0 C1C D:HEM462 3.0 21.5 1.0 C1D D:HEM462 3.0 30.0 1.0 C4D D:HEM462 3.1 29.8 1.0 C1A D:HEM462 3.1 24.8 1.0 C1B D:HEM462 3.1 24.7 1.0 C4B D:HEM462 3.1 23.6 1.0 C3 D:TPF2473 3.3 28.1 0.3 CHB D:HEM462 3.4 23.5 1.0 CHD D:HEM462 3.4 26.4 1.0 CB D:CYS345 3.4 25.8 1.0 CHA D:HEM462 3.4 26.1 1.0 CHC D:HEM462 3.5 23.7 1.0 N3 D:TPF2473 4.1 28.6 0.3 C3C D:HEM462 4.2 24.6 1.0 CA D:CYS345 4.2 25.4 1.0 C3A D:HEM462 4.2 23.4 1.0 C2C D:HEM462 4.3 22.4 1.0 C2D D:HEM462 4.3 30.7 1.0 C2A D:HEM462 4.3 24.9 1.0 C3D D:HEM462 4.3 30.8 1.0 N1 D:TPF2473 4.3 28.6 0.3 C2B D:HEM462 4.3 24.7 1.0 C3B D:HEM462 4.3 23.3 1.0 N5 D:TPF2473 4.5 24.3 0.6 OG D:SER237 4.6 21.5 1.0 C7 D:TPF2473 4.8 26.2 0.6 N D:GLY347 4.9 25.4 1.0 CB D:SER237 4.9 21.3 1.0

Iron binding site 5 out of 6 in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe462 b:20.2 occ:1.00 FE E:HEM462 0.0 20.2 1.0 ND E:HEM462 2.0 20.7 1.0 NA E:HEM462 2.0 20.5 1.0 NB E:HEM462 2.0 20.1 1.0 NC E:HEM462 2.1 20.7 1.0 SG E:CYS345 2.3 20.8 1.0 O E:HOH849 2.5 26.2 0.5 C1A E:HEM462 3.0 22.8 1.0 C1D E:HEM462 3.0 23.5 1.0 C1B E:HEM462 3.0 18.9 1.0 C4D E:HEM462 3.1 23.4 1.0 C4A E:HEM462 3.1 21.4 1.0 C4C E:HEM462 3.1 20.4 1.0 C1C E:HEM462 3.1 19.7 1.0 C4B E:HEM462 3.1 20.1 1.0 CB E:CYS345 3.3 20.7 1.0 CHA E:HEM462 3.4 22.4 1.0 CHB E:HEM462 3.4 19.7 1.0 CHD E:HEM462 3.4 21.7 1.0 CHC E:HEM462 3.5 20.8 1.0 CA E:CYS345 4.1 21.3 1.0 C2A E:HEM462 4.3 22.4 1.0 C2B E:HEM462 4.3 20.2 1.0 C3A E:HEM462 4.3 20.5 1.0 C3C E:HEM462 4.3 21.1 1.0 C2D E:HEM462 4.3 24.5 1.0 C2C E:HEM462 4.3 20.9 1.0 C3D E:HEM462 4.3 23.2 1.0 C3B E:HEM462 4.3 18.6 1.0 OG E:SER237 4.6 17.7 1.0 CD E:PRO346 4.8 20.2 1.0 CB E:SER237 4.9 17.9 1.0 C E:CYS345 4.9 20.8 1.0 N E:GLY347 4.9 19.8 1.0

Iron binding site 6 out of 6 in the Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of Mycobacterium Tuberculosis CYP121 in Complex with the Antifungal Drug Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe462 b:23.9 occ:1.00 FE F:HEM462 0.0 23.9 1.0 NC F:HEM462 2.0 21.8 1.0 ND F:HEM462 2.0 24.5 1.0 NB F:HEM462 2.0 19.0 1.0 NA F:HEM462 2.0 22.2 1.0 N2 F:TPF2474 2.3 26.1 0.4 SG F:CYS345 2.3 21.8 1.0 O F:HOH2764 2.3 25.4 0.6 C1D F:HEM462 3.0 25.4 1.0 C4C F:HEM462 3.0 22.7 1.0 C4A F:HEM462 3.0 19.3 1.0 C1B F:HEM462 3.0 17.7 1.0 C4 F:TPF2474 3.1 27.3 0.4 C4B F:HEM462 3.1 19.5 1.0 C1C F:HEM462 3.1 21.4 1.0 C1A F:HEM462 3.1 24.1 1.0 C4D F:HEM462 3.1 25.6 1.0 C3 F:TPF2474 3.2 27.2 0.4 CHD F:HEM462 3.3 23.3 1.0 CHB F:HEM462 3.3 18.9 1.0 CB F:CYS345 3.4 22.2 1.0 CHC F:HEM462 3.5 20.4 1.0 CHA F:HEM462 3.5 24.2 1.0 N3 F:TPF2474 4.2 27.6 0.4 C3C F:HEM462 4.2 23.7 1.0 CA F:CYS345 4.2 22.1 1.0 C2D F:HEM462 4.2 25.8 1.0 C2B F:HEM462 4.3 19.8 1.0 C3A F:HEM462 4.3 19.2 1.0 C3B F:HEM462 4.3 20.0 1.0 C2C F:HEM462 4.3 20.9 1.0 C3D F:HEM462 4.3 26.6 1.0 C2A F:HEM462 4.3 22.0 1.0 N1 F:TPF2474 4.3 26.5 0.4 N5 F:TPF2474 4.5 30.2 0.5 C7 F:TPF2474 4.7 31.1 0.5 OG F:SER237 4.8 22.1 1.0 CD F:PRO346 4.9 22.7 1.0 N F:GLY347 4.9 21.9 1.0 C F:CYS345 5.0 22.0 1.0

H.E.Seward, A.Roujeinikova, K.J.Mclean, A.W.Munro, D.Leys. Crystal Structure of the Mycobacterium Tuberculosis P450 CYP121-Fluconazole Complex Reveals New Azole Drug-P450 Binding Mode. J.Biol.Chem. V. 281 39437 2006.
ISSN: ISSN 0021-9258
PubMed: 17028183
DOI: 10.1074/JBC.M607665200