Iron in PDB 7sv2: Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin

All present enzymatic activity of Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin:
1.14.14.1;

The structure of Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin, PDB code: 7sv2 was solved by M.Hsu, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.44 / 2.46
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.786, 134.3, 275.274, 90, 90, 90
R / Rfree (%)	18.8 / 22.3

The binding sites of Iron atom in the Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin (pdb code 7sv2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin, PDB code: 7sv2:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:34.7 occ:1.00 FE A:HEM601 0.0 34.7 1.0 ND A:HEM601 1.9 30.1 1.0 NA A:HEM601 2.0 29.7 1.0 NC A:HEM601 2.1 32.4 1.0 NB A:HEM601 2.1 36.3 1.0 SG A:CYS441 2.3 40.9 1.0 C4D A:HEM601 2.9 30.1 1.0 C1D A:HEM601 2.9 29.4 1.0 C1A A:HEM601 3.0 30.3 1.0 C4C A:HEM601 3.0 38.4 1.0 C4A A:HEM601 3.1 34.2 1.0 C1B A:HEM601 3.1 35.3 1.0 C4B A:HEM601 3.1 34.5 1.0 C1C A:HEM601 3.1 37.8 1.0 CHA A:HEM601 3.3 29.3 1.0 CHD A:HEM601 3.4 34.0 1.0 CB A:CYS441 3.5 32.6 1.0 CHB A:HEM601 3.5 32.5 1.0 CHC A:HEM601 3.5 35.4 1.0 C3D A:HEM601 4.1 32.6 1.0 C2D A:HEM601 4.1 32.7 1.0 C09 A:MWY602 4.2 35.0 1.0 CA A:CYS441 4.2 34.9 1.0 C2A A:HEM601 4.2 36.9 1.0 C3A A:HEM601 4.2 42.1 1.0 C3C A:HEM601 4.3 40.2 1.0 C2C A:HEM601 4.3 36.7 1.0 C2B A:HEM601 4.3 34.4 1.0 C08 A:MWY602 4.3 35.6 1.0 C3B A:HEM601 4.4 31.9 1.0 CB A:ALA305 4.8 38.7 1.0 C A:CYS441 4.9 42.6 1.0 N A:ILE442 5.0 35.0 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:46.9 occ:1.00 FE B:HEM601 0.0 46.9 1.0 ND B:HEM601 1.9 40.3 1.0 NA B:HEM601 2.0 49.2 1.0 NC B:HEM601 2.1 47.8 1.0 NB B:HEM601 2.1 39.9 1.0 SG B:CYS441 2.3 52.7 1.0 C4D B:HEM601 2.9 44.4 1.0 C1D B:HEM601 2.9 48.8 1.0 C1A B:HEM601 3.0 45.5 1.0 C4C B:HEM601 3.0 49.9 1.0 C4A B:HEM601 3.1 41.4 1.0 C1B B:HEM601 3.1 42.7 1.0 C4B B:HEM601 3.1 46.2 1.0 C1C B:HEM601 3.1 51.7 1.0 CHA B:HEM601 3.3 45.2 1.0 CHD B:HEM601 3.4 44.2 1.0 CB B:CYS441 3.4 45.2 1.0 CHB B:HEM601 3.5 41.5 1.0 CHC B:HEM601 3.5 48.7 1.0 CA B:CYS441 4.1 48.4 1.0 C3D B:HEM601 4.1 45.9 1.0 C2D B:HEM601 4.1 52.6 1.0 C09 B:MWY602 4.2 48.3 1.0 C2A B:HEM601 4.2 42.4 1.0 C3A B:HEM601 4.2 46.8 1.0 C3C B:HEM601 4.3 59.6 1.0 C2C B:HEM601 4.3 54.9 1.0 C2B B:HEM601 4.3 45.6 1.0 C3B B:HEM601 4.4 41.3 1.0 C08 B:MWY602 4.4 52.2 1.0 CB B:ALA305 4.7 61.8 1.0 C B:CYS441 4.9 53.9 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe601 b:37.7 occ:1.00 FE C:HEM601 0.0 37.7 1.0 ND C:HEM601 1.9 36.0 1.0 NA C:HEM601 2.0 40.2 1.0 NC C:HEM601 2.1 39.3 1.0 NB C:HEM601 2.1 39.9 1.0 SG C:CYS441 2.3 43.4 1.0 C4D C:HEM601 2.9 42.1 1.0 C1D C:HEM601 2.9 36.6 1.0 C1A C:HEM601 3.0 42.3 1.0 C4C C:HEM601 3.1 41.3 1.0 C4A C:HEM601 3.1 38.9 1.0 C1B C:HEM601 3.1 38.5 1.0 C4B C:HEM601 3.1 38.6 1.0 C1C C:HEM601 3.1 42.2 1.0 CHA C:HEM601 3.3 42.2 1.0 CHD C:HEM601 3.4 34.6 1.0 CB C:CYS441 3.5 41.4 1.0 CHB C:HEM601 3.5 37.6 1.0 CHC C:HEM601 3.5 38.2 1.0 C3D C:HEM601 4.1 43.9 1.0 C2D C:HEM601 4.1 39.3 1.0 CA C:CYS441 4.2 43.0 1.0 C2A C:HEM601 4.2 46.1 1.0 C3A C:HEM601 4.2 42.6 1.0 C09 C:MWY602 4.2 42.9 1.0 C3C C:HEM601 4.3 47.3 1.0 C2B C:HEM601 4.3 35.5 1.0 C2C C:HEM601 4.3 44.2 1.0 C3B C:HEM601 4.4 35.4 1.0 CB C:ALA305 4.6 41.6 1.0 C08 C:MWY602 4.7 54.2 1.0 C C:CYS441 4.9 48.8 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Cytochrome P450 (Cyp) 3A5 Ternary Complex with Azamulin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe601 b:43.9 occ:1.00 FE D:HEM601 0.0 43.9 1.0 ND D:HEM601 1.9 40.1 1.0 NA D:HEM601 2.0 38.7 1.0 NC D:HEM601 2.1 44.5 1.0 NB D:HEM601 2.1 38.8 1.0 SG D:CYS441 2.3 46.2 1.0 C4D D:HEM601 2.9 41.5 1.0 C1D D:HEM601 2.9 41.0 1.0 C1A D:HEM601 3.0 40.2 1.0 C4C D:HEM601 3.1 44.5 1.0 C4A D:HEM601 3.1 37.6 1.0 C1B D:HEM601 3.1 45.7 1.0 C4B D:HEM601 3.1 45.8 1.0 C1C D:HEM601 3.1 45.7 1.0 CHA D:HEM601 3.3 40.7 1.0 CHD D:HEM601 3.4 42.5 1.0 CB D:CYS441 3.5 43.0 1.0 CHB D:HEM601 3.5 33.6 1.0 CHC D:HEM601 3.5 44.5 1.0 C3D D:HEM601 4.1 43.7 1.0 C2D D:HEM601 4.1 41.2 1.0 C09 D:MWY602 4.2 46.0 1.0 C2A D:HEM601 4.2 44.0 1.0 CA D:CYS441 4.2 42.9 1.0 C3A D:HEM601 4.2 42.2 1.0 C3C D:HEM601 4.3 47.6 1.0 C2C D:HEM601 4.3 48.8 1.0 C2B D:HEM601 4.3 41.9 1.0 C3B D:HEM601 4.4 44.2 1.0 C08 D:MWY602 4.4 44.6 1.0 CB D:ALA305 4.7 54.4 1.0 C D:CYS441 5.0 47.9 1.0

M.H.Hsu, E.F.Johnson. Structural Characterization of the Homotropic Cooperative Binding of Azamulin to Human Cytochrome P450 3A5. J.Biol.Chem. V. 298 01909 2022.
ISSN: ESSN 1083-351X
PubMed: 35398097
DOI: 10.1016/J.JBC.2022.101909