Iron in PDB 5uda: Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane

The structure of Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane, PDB code: 5uda 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)	40.43 / 1.93
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	77.490, 77.490, 202.150, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 21

The binding sites of Iron atom in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane (pdb code 5uda). 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 CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane, PDB code: 5uda:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane


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) in Complex with A Monoterpene Bornane within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:14.3 occ:1.00 FE A:HEM501 0.0 14.3 1.0 NA A:HEM501 2.0 11.3 1.0 NB A:HEM501 2.1 13.3 1.0 NC A:HEM501 2.1 12.9 1.0 ND A:HEM501 2.1 14.9 1.0 SG A:CYS436 2.3 14.3 1.0 C4A A:HEM501 3.0 13.0 1.0 C1B A:HEM501 3.0 14.3 1.0 C4B A:HEM501 3.1 14.0 1.0 C4D A:HEM501 3.1 14.3 1.0 C1C A:HEM501 3.1 12.8 1.0 C4C A:HEM501 3.1 14.5 1.0 C1A A:HEM501 3.1 14.8 1.0 C1D A:HEM501 3.1 16.4 1.0 CHB A:HEM501 3.3 13.7 1.0 CB A:CYS436 3.4 15.6 1.0 CHC A:HEM501 3.4 14.6 1.0 CHA A:HEM501 3.5 16.9 1.0 CHD A:HEM501 3.5 14.4 1.0 CA A:CYS436 4.0 16.0 1.0 C3A A:HEM501 4.3 13.1 1.0 C2B A:HEM501 4.3 13.9 1.0 C3B A:HEM501 4.3 15.2 1.0 C3C A:HEM501 4.3 15.6 1.0 C2C A:HEM501 4.3 16.1 1.0 C2A A:HEM501 4.3 14.0 1.0 C3D A:HEM501 4.3 16.1 1.0 C2D A:HEM501 4.3 17.2 1.0 C A:CYS436 4.7 17.4 1.0 N A:GLY438 4.8 16.3 1.0 N A:LEU437 4.8 16.8 1.0 CG2 A:THR302 5.0 18.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane


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 CYP2B6 (Y226H/K262R) in Complex with A Monoterpene Bornane within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:14.0 occ:1.00 FE B:HEM501 0.0 14.0 1.0 NA B:HEM501 2.0 11.5 1.0 NC B:HEM501 2.1 13.3 1.0 NB B:HEM501 2.1 13.9 1.0 ND B:HEM501 2.1 15.3 1.0 SG B:CYS436 2.3 14.0 1.0 C4A B:HEM501 3.0 13.0 1.0 C1C B:HEM501 3.0 13.7 1.0 C1B B:HEM501 3.1 15.8 1.0 C4C B:HEM501 3.1 14.8 1.0 C4B B:HEM501 3.1 14.0 1.0 C1D B:HEM501 3.1 17.8 1.0 C1A B:HEM501 3.1 14.6 1.0 C4D B:HEM501 3.1 15.4 1.0 CB B:CYS436 3.4 13.6 1.0 CHB B:HEM501 3.4 14.0 1.0 CHC B:HEM501 3.4 13.2 1.0 CHD B:HEM501 3.5 15.3 1.0 CHA B:HEM501 3.5 15.4 1.0 CA B:CYS436 4.0 14.8 1.0 C3B B:HEM501 4.3 12.7 1.0 C3C B:HEM501 4.3 15.3 1.0 C2C B:HEM501 4.3 15.9 1.0 C3A B:HEM501 4.3 14.2 1.0 C2B B:HEM501 4.3 13.1 1.0 C2A B:HEM501 4.3 13.4 1.0 C3D B:HEM501 4.3 14.3 1.0 C2D B:HEM501 4.3 18.2 1.0 C B:CYS436 4.7 16.7 1.0 N B:GLY438 4.8 17.0 1.0 N B:LEU437 4.9 17.2 1.0 CG2 B:THR302 5.0 19.7 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