Iron in PDB 4rui: Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.

The structure of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene., PDB code: 4rui was solved by M.B.Shah, C.D.Stout, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.61
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	62.740, 132.970, 133.030, 62.40, 99.06, 80.93
R / Rfree (%)	19.7 / 26.1

The binding sites of Iron atom in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. (pdb code 4rui). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene., PDB code: 4rui:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:45.9 occ:1.00 FE D:HEM501 0.0 45.9 1.0 NA D:HEM501 2.1 43.1 1.0 NC D:HEM501 2.1 45.9 1.0 NB D:HEM501 2.1 45.7 1.0 ND D:HEM501 2.1 45.8 1.0 SG D:CYS439 2.2 55.0 1.0 C4C D:HEM501 3.0 45.8 1.0 C1A D:HEM501 3.1 41.8 1.0 C1C D:HEM501 3.1 46.5 1.0 C4A D:HEM501 3.1 43.1 1.0 C1D D:HEM501 3.1 46.8 1.0 C4D D:HEM501 3.1 45.8 1.0 C4B D:HEM501 3.1 45.7 1.0 C1B D:HEM501 3.1 43.9 1.0 CB D:CYS439 3.2 56.1 1.0 CHD D:HEM501 3.4 44.8 1.0 CHA D:HEM501 3.4 44.0 1.0 CHC D:HEM501 3.5 44.1 1.0 CHB D:HEM501 3.5 43.0 1.0 C D:SNE502 3.6 55.6 1.0 CA D:CYS439 4.1 56.1 1.0 C3C D:HEM501 4.2 46.9 1.0 C2C D:HEM501 4.3 47.5 1.0 C2A D:HEM501 4.3 40.2 1.0 C3A D:HEM501 4.3 41.0 1.0 C3B D:HEM501 4.3 45.6 1.0 C2B D:HEM501 4.3 45.0 1.0 C2D D:HEM501 4.3 46.5 1.0 C3D D:HEM501 4.3 45.4 1.0 C2 D:SNE502 4.7 56.0 1.0 C5 D:SNE502 4.8 54.0 1.0 C D:CYS439 4.9 56.0 1.0 O D:GLY301 4.9 56.6 1.0 N D:GLY441 5.0 54.8 1.0

Iron binding site 2 out of 6 in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:47.5 occ:1.00 FE A:HEM502 0.0 47.5 1.0 NA A:HEM502 2.1 43.8 1.0 NC A:HEM502 2.1 45.7 1.0 NB A:HEM502 2.1 46.5 1.0 ND A:HEM502 2.1 46.5 1.0 SG A:CYS439 2.2 47.4 1.0 CB A:CYS439 2.9 49.5 1.0 C4C A:HEM502 3.1 47.7 1.0 C1A A:HEM502 3.1 43.5 1.0 C1C A:HEM502 3.1 47.9 1.0 C4A A:HEM502 3.1 44.9 1.0 C4D A:HEM502 3.1 46.6 1.0 C1D A:HEM502 3.1 46.5 1.0 C4B A:HEM502 3.1 46.2 1.0 C1B A:HEM502 3.1 45.5 1.0 CHA A:HEM502 3.4 45.8 1.0 CHD A:HEM502 3.4 46.8 1.0 CHC A:HEM502 3.4 45.8 1.0 CHB A:HEM502 3.5 45.1 1.0 C A:SNE501 3.5 64.6 1.0 CA A:CYS439 4.0 49.3 1.0 C3C A:HEM502 4.2 48.1 1.0 C2C A:HEM502 4.3 49.2 1.0 C2A A:HEM502 4.3 42.6 1.0 C3A A:HEM502 4.3 43.0 1.0 C3B A:HEM502 4.3 47.1 1.0 C2B A:HEM502 4.3 46.0 1.0 C3D A:HEM502 4.3 46.0 1.0 C2D A:HEM502 4.3 46.8 1.0 C5 A:SNE501 4.3 64.5 1.0 C2 A:SNE501 4.5 64.4 1.0 C A:CYS439 4.7 49.7 1.0 O A:GLY301 5.0 54.7 1.0 N A:GLY441 5.0 48.9 1.0

Iron binding site 3 out of 6 in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:44.3 occ:1.00 FE B:HEM501 0.0 44.3 1.0 NA B:HEM501 2.1 40.2 1.0 NC B:HEM501 2.1 41.8 1.0 NB B:HEM501 2.1 42.8 1.0 ND B:HEM501 2.1 42.1 1.0 SG B:CYS439 2.2 53.2 1.0 C4C B:HEM501 3.1 43.9 1.0 C1A B:HEM501 3.1 38.8 1.0 C1C B:HEM501 3.1 43.3 1.0 C4A B:HEM501 3.1 41.2 1.0 C4D B:HEM501 3.1 42.5 1.0 C1D B:HEM501 3.1 43.4 1.0 C4B B:HEM501 3.1 43.1 1.0 C1B B:HEM501 3.1 42.6 1.0 CB B:CYS439 3.2 52.5 1.0 CHA B:HEM501 3.4 39.9 1.0 CHD B:HEM501 3.4 43.5 1.0 CHC B:HEM501 3.4 41.7 1.0 CHB B:HEM501 3.5 42.3 1.0 C B:SNE502 3.7 63.9 1.0 CA B:CYS439 4.2 52.6 1.0 C3C B:HEM501 4.2 44.4 1.0 C2C B:HEM501 4.3 43.6 1.0 C2A B:HEM501 4.3 37.6 1.0 C3A B:HEM501 4.3 39.1 1.0 C3B B:HEM501 4.3 44.1 1.0 C2B B:HEM501 4.3 43.4 1.0 C3D B:HEM501 4.3 44.8 1.0 C2D B:HEM501 4.3 43.7 1.0 C5 B:SNE502 4.8 63.1 1.0 O B:GLY301 4.8 48.6 1.0 C2 B:SNE502 4.8 64.2 1.0 C B:CYS439 4.9 52.9 1.0 N B:GLY441 4.9 53.0 1.0

Iron binding site 4 out of 6 in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:61.5 occ:1.00 FE C:HEM501 0.0 61.5 1.0 NA C:HEM501 2.1 60.1 1.0 NC C:HEM501 2.1 60.1 1.0 NB C:HEM501 2.1 61.1 1.0 ND C:HEM501 2.1 59.7 1.0 SG C:CYS439 2.2 57.8 1.0 CB C:CYS439 3.0 59.2 1.0 C4C C:HEM501 3.1 60.9 1.0 C1A C:HEM501 3.1 58.6 1.0 C1C C:HEM501 3.1 60.0 1.0 C4A C:HEM501 3.1 61.3 1.0 C4D C:HEM501 3.1 58.4 1.0 C1D C:HEM501 3.1 60.2 1.0 C4B C:HEM501 3.1 60.2 1.0 C1B C:HEM501 3.1 60.9 1.0 CHA C:HEM501 3.4 57.7 1.0 CHD C:HEM501 3.4 60.2 1.0 CHC C:HEM501 3.5 59.5 1.0 CHB C:HEM501 3.5 61.4 1.0 C C:SNE502 3.7 89.9 1.0 CA C:CYS439 4.0 58.8 1.0 C3C C:HEM501 4.2 60.3 1.0 C2C C:HEM501 4.3 60.6 1.0 C2A C:HEM501 4.3 58.2 1.0 C3A C:HEM501 4.3 59.7 1.0 C3B C:HEM501 4.3 60.0 1.0 C2B C:HEM501 4.3 60.4 1.0 C3D C:HEM501 4.3 59.3 1.0 C2D C:HEM501 4.3 59.9 1.0 C5 C:SNE502 4.5 89.8 1.0 C2 C:SNE502 4.6 90.0 1.0 O C:GLY301 4.8 61.4 1.0 C C:CYS439 4.8 58.7 1.0

Iron binding site 5 out of 6 in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:57.4 occ:1.00 FE E:HEM501 0.0 57.4 1.0 NA E:HEM501 2.1 54.4 1.0 NC E:HEM501 2.1 56.0 1.0 NB E:HEM501 2.1 54.8 1.0 ND E:HEM501 2.1 56.8 1.0 SG E:CYS439 2.2 61.4 1.0 C4C E:HEM501 3.1 57.1 1.0 C1A E:HEM501 3.1 53.9 1.0 C1C E:HEM501 3.1 55.2 1.0 C4A E:HEM501 3.1 55.4 1.0 CB E:CYS439 3.1 62.1 1.0 C4D E:HEM501 3.1 57.7 1.0 C1D E:HEM501 3.1 57.7 1.0 C4B E:HEM501 3.1 53.6 1.0 C1B E:HEM501 3.1 54.7 1.0 CHA E:HEM501 3.4 55.6 1.0 CHD E:HEM501 3.4 57.1 1.0 CHC E:HEM501 3.5 53.4 1.0 CHB E:HEM501 3.5 55.0 1.0 C E:SNE502 3.8 83.2 1.0 CA E:CYS439 4.0 61.9 1.0 C3C E:HEM501 4.3 56.4 1.0 C2C E:HEM501 4.3 55.1 1.0 C2A E:HEM501 4.3 53.8 1.0 C3A E:HEM501 4.3 54.3 1.0 C3B E:HEM501 4.3 53.4 1.0 C2B E:HEM501 4.3 53.9 1.0 C2D E:HEM501 4.3 58.1 1.0 C3D E:HEM501 4.3 58.5 1.0 C E:CYS439 4.8 62.1 1.0 C2 E:SNE502 4.8 83.3 1.0 O E:GLY301 4.9 61.1 1.0 C5 E:SNE502 4.9 83.3 1.0

Iron binding site 6 out of 6 in the Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of A Cytochrome P450 2A6 in Complex with A Monoterpene - Sabinene. within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe501 b:61.3 occ:1.00 FE F:HEM501 0.0 61.3 1.0 NA F:HEM501 2.1 61.3 1.0 NC F:HEM501 2.1 61.2 1.0 NB F:HEM501 2.1 61.7 1.0 ND F:HEM501 2.1 61.9 1.0 SG F:CYS439 2.2 55.2 1.0 C4C F:HEM501 3.1 61.2 1.0 C1A F:HEM501 3.1 60.7 1.0 C1C F:HEM501 3.1 61.2 1.0 C4A F:HEM501 3.1 62.2 1.0 C4D F:HEM501 3.1 61.2 1.0 C1D F:HEM501 3.1 62.1 1.0 C4B F:HEM501 3.1 61.2 1.0 C1B F:HEM501 3.1 61.8 1.0 CB F:CYS439 3.2 56.2 1.0 CHA F:HEM501 3.4 60.3 1.0 CHD F:HEM501 3.4 61.5 1.0 CHC F:HEM501 3.5 60.7 1.0 CHB F:HEM501 3.5 62.1 1.0 C F:SNE502 3.6 94.8 1.0 CA F:CYS439 4.1 56.0 1.0 C3C F:HEM501 4.2 61.1 1.0 C2C F:HEM501 4.3 61.0 1.0 C2A F:HEM501 4.3 60.5 1.0 C3A F:HEM501 4.3 61.7 1.0 C3B F:HEM501 4.3 60.5 1.0 C2B F:HEM501 4.3 61.1 1.0 C3D F:HEM501 4.3 61.7 1.0 C2D F:HEM501 4.3 62.1 1.0 C2 F:SNE502 4.7 94.9 1.0 O F:GLY301 4.8 56.7 1.0 C5 F:SNE502 4.8 94.4 1.0 C F:CYS439 4.9 55.8 1.0

M.B.Shah, P.R.Wilderman, J.Liu, H.H.Jang, Q.Zhang, C.D.Stout, J.R.Halpert. Structural and Biophysical Characterization of Human Cytochromes P450 2B6 and 2A6 Bound to Volatile Hydrocarbons: Analysis and Comparison. Mol.Pharmacol. 2015.
ISSN: ESSN 1521-0111
PubMed: 25585967
DOI: 10.1124/MOL.114.097014