Iron in PDB 4i91: Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in Complex with Alpha-Pinene.

The structure of Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in Complex with Alpha-Pinene., PDB code: 4i91 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)	20.00 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.059, 77.059, 201.847, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 21

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in Complex with Alpha-Pinene. (pdb code 4i91). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in Complex with Alpha-Pinene., PDB code: 4i91:

Iron binding site 1 out of 1 in the Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in Complex with Alpha-Pinene.


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 Cytochrome P450 2B6 (Y226H/K262R) in Complex with Alpha-Pinene. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:16.5 occ:1.00 FE A:HEM501 0.0 16.5 1.0 NB A:HEM501 2.0 15.5 1.0 NA A:HEM501 2.1 15.0 1.0 NC A:HEM501 2.1 15.3 1.0 ND A:HEM501 2.1 15.7 1.0 SG A:CYS436 2.4 18.1 1.0 C1B A:HEM501 3.1 15.6 1.0 C4B A:HEM501 3.1 16.0 1.0 C4A A:HEM501 3.1 14.9 1.0 C4C A:HEM501 3.1 16.6 1.0 C1C A:HEM501 3.1 15.8 1.0 C1A A:HEM501 3.1 14.8 1.0 C1D A:HEM501 3.1 15.6 1.0 C4D A:HEM501 3.1 16.0 1.0 CB A:CYS436 3.3 18.1 1.0 CHB A:HEM501 3.4 14.8 1.0 CHC A:HEM501 3.4 15.8 1.0 CHD A:HEM501 3.4 15.0 1.0 CHA A:HEM501 3.5 15.3 1.0 CA A:CYS436 4.0 18.0 1.0 C3B A:HEM501 4.3 15.6 1.0 C2B A:HEM501 4.3 15.6 1.0 C3A A:HEM501 4.3 14.1 1.0 C2A A:HEM501 4.3 14.6 1.0 C2C A:HEM501 4.3 16.2 1.0 C3C A:HEM501 4.3 16.4 1.0 C2D A:HEM501 4.4 15.7 1.0 C3D A:HEM501 4.4 15.8 1.0 C10 A:TMH506 4.8 54.7 1.0 CG2 A:THR302 4.8 21.6 1.0 C A:CYS436 4.8 18.3 1.0 CB A:ALA298 4.9 27.6 1.0 N A:GLY438 4.9 19.6 1.0 N A:LEU437 4.9 19.0 1.0

P.R.Wilderman, M.B.Shah, H.H.Jang, C.D.Stout, J.R.Halpert. Structural and Thermodynamic Basis of (+)-Alpha-Pinene Binding to Human Cytochrome P450 2B6. J.Am.Chem.Soc. V. 135 10433 2013.
ISSN: ISSN 0002-7863
PubMed: 23786449
DOI: 10.1021/JA403042K