Iron in PDB 5ufg: Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide

The structure of Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide, PDB code: 5ufg was solved by M.B.Shah, J.R.Halpert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.40 / 1.76
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.120, 77.120, 202.201, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 20.4

The structure of Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide also contains other interesting chemical elements:

Bromine

(Br)

3 atoms

The binding sites of Iron atom in the Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide (pdb code 5ufg). 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 CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide, PDB code: 5ufg:

Iron binding site 1 out of 1 in the Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide


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 CYP2B6 (Y226H/K262R/I114V) in Complex with Myrtenyl Bromide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:16.0 occ:1.00 FE A:HEM501 0.0 16.0 1.0 NB A:HEM501 2.1 17.4 1.0 NA A:HEM501 2.1 15.9 1.0 NC A:HEM501 2.1 16.3 1.0 ND A:HEM501 2.1 18.4 1.0 SG A:CYS436 2.4 16.5 1.0 O A:HOH804 2.6 47.3 1.0 C1B A:HEM501 3.0 13.8 1.0 C1D A:HEM501 3.1 18.0 1.0 C4B A:HEM501 3.1 18.0 1.0 C4A A:HEM501 3.1 15.8 1.0 C4C A:HEM501 3.1 16.9 1.0 C1A A:HEM501 3.1 18.9 1.0 C4D A:HEM501 3.1 18.2 1.0 C1C A:HEM501 3.1 15.7 1.0 CB A:CYS436 3.4 18.0 1.0 CHB A:HEM501 3.4 15.3 1.0 CHD A:HEM501 3.4 13.7 1.0 CHC A:HEM501 3.5 16.4 1.0 CHA A:HEM501 3.5 20.6 1.0 BR1 A:85D505 3.8 43.5 0.2 CA A:CYS436 4.0 18.5 1.0 C2B A:HEM501 4.3 18.0 1.0 C3B A:HEM501 4.3 15.5 1.0 C2C A:HEM501 4.3 15.5 1.0 C3C A:HEM501 4.3 17.8 1.0 C2A A:HEM501 4.3 13.4 1.0 C3A A:HEM501 4.3 17.1 1.0 C2D A:HEM501 4.3 19.2 1.0 C3D A:HEM501 4.4 17.1 1.0 O A:ALA298 4.6 34.8 1.0 C A:CYS436 4.7 14.9 1.0 N A:GLY438 4.7 18.7 1.0 N A:LEU437 4.8 15.5 1.0 CB A:ALA298 4.9 25.4 1.0 CG2 A:THR302 5.0 21.4 1.0

M.B.Shah, J.Liu, Q.Zhang, C.D.Stout, J.R.Halpert. Halogen-Pi Interactions in the Cytochrome P450 Active Site: Structural Insights Into Human CYP2B6 Substrate Selectivity. Acs Chem. Biol. V. 12 1204 2017.
ISSN: ESSN 1554-8937
PubMed: 28368100
DOI: 10.1021/ACSCHEMBIO.7B00056