Iron in PDB 4rrt: Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene

All present enzymatic activity of Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene:
1.14.14.1;

The structure of Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene, PDB code: 4rrt was solved by M.B.Shah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.69 / 2.20
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	78.070, 78.070, 203.081, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 22.2

The binding sites of Iron atom in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene (pdb code 4rrt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene, PDB code: 4rrt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene


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 Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:20.6 occ:1.00 FE A:HEM501 0.0 20.6 1.0 NC A:HEM501 2.0 21.2 1.0 NA A:HEM501 2.0 20.1 1.0 NB A:HEM501 2.1 22.1 1.0 ND A:HEM501 2.2 21.9 1.0 SG A:CYS436 2.4 20.0 1.0 C4C A:HEM501 3.0 23.6 1.0 C1C A:HEM501 3.0 22.9 1.0 C4A A:HEM501 3.1 21.6 1.0 C1A A:HEM501 3.1 23.1 1.0 CB A:CYS436 3.1 23.3 1.0 C1B A:HEM501 3.1 20.0 1.0 C4D A:HEM501 3.1 25.4 1.0 C4B A:HEM501 3.1 25.1 1.0 C1D A:HEM501 3.1 23.1 1.0 CHA A:HEM501 3.4 22.9 1.0 CHB A:HEM501 3.4 19.1 1.0 CHD A:HEM501 3.4 23.9 1.0 CHC A:HEM501 3.5 23.5 1.0 C8 A:3V4502 3.6 48.1 1.0 CA A:CYS436 3.9 24.9 1.0 C3C A:HEM501 4.2 24.8 1.0 C2C A:HEM501 4.2 22.9 1.0 C3A A:HEM501 4.3 21.9 1.0 C2A A:HEM501 4.3 17.7 1.0 C2B A:HEM501 4.3 21.1 1.0 C3B A:HEM501 4.3 19.4 1.0 C3D A:HEM501 4.4 20.6 1.0 C2D A:HEM501 4.4 23.1 1.0 C A:CYS436 4.7 25.4 1.0 N A:GLY438 4.8 26.0 1.0 CG2 A:THR302 4.8 30.0 1.0 N A:LEU437 4.9 25.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of A Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene


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 Human Cytochrome P450 2B6 (Y226H/K262R) in Complex with (+)-3-Carene within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:21.1 occ:1.00 FE B:HEM501 0.0 21.1 1.0 NC B:HEM501 2.0 23.1 1.0 NB B:HEM501 2.0 23.6 1.0 NA B:HEM501 2.1 21.9 1.0 ND B:HEM501 2.2 24.2 1.0 SG B:CYS436 2.3 20.7 1.0 C4C B:HEM501 3.0 25.3 1.0 C1C B:HEM501 3.0 24.2 1.0 C4B B:HEM501 3.0 25.4 1.0 C1B B:HEM501 3.1 21.5 1.0 C1A B:HEM501 3.1 24.1 1.0 C4A B:HEM501 3.1 23.5 1.0 C1D B:HEM501 3.1 25.1 1.0 C4D B:HEM501 3.2 26.5 1.0 CB B:CYS436 3.2 24.2 1.0 CHC B:HEM501 3.4 23.3 1.0 CHD B:HEM501 3.5 23.9 1.0 CHB B:HEM501 3.5 20.6 1.0 CHA B:HEM501 3.5 21.8 1.0 C8 B:3V4502 3.6 58.0 1.0 CA B:CYS436 4.0 24.8 1.0 C3C B:HEM501 4.2 25.3 1.0 C2C B:HEM501 4.2 23.2 1.0 C2B B:HEM501 4.3 23.8 1.0 C3B B:HEM501 4.3 20.7 1.0 C3A B:HEM501 4.3 23.7 1.0 C2A B:HEM501 4.3 20.2 1.0 C2D B:HEM501 4.4 23.9 1.0 C3D B:HEM501 4.4 20.6 1.0 N B:GLY438 4.8 27.2 1.0 C B:CYS436 4.8 26.9 1.0 CG2 B:THR302 4.9 31.2 1.0 N B:LEU437 4.9 27.2 1.0 CD1 B:PHE429 5.0 20.4 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