Iron in PDB 5uap: Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Bornyl Bromide

The structure of Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Bornyl Bromide, PDB code: 5uap 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)	50.59 / 2.03
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	77.070, 77.070, 202.172, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 20.6

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

Bromine

(Br)

4 atoms

The binding sites of Iron atom in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Bornyl Bromide (pdb code 5uap). 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 Bornyl Bromide, PDB code: 5uap:
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 Bornyl 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) in Complex with Bornyl Bromide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:17.4 occ:1.00 FE A:HEM501 0.0 17.4 1.0 ND A:HEM501 2.0 19.0 1.0 NA A:HEM501 2.0 17.2 1.0 NC A:HEM501 2.1 18.2 1.0 NB A:HEM501 2.1 17.4 1.0 SG A:CYS436 2.3 19.2 1.0 O A:HOH872 2.8 44.3 1.0 C4D A:HEM501 3.0 17.8 1.0 C1D A:HEM501 3.0 17.1 1.0 C4B A:HEM501 3.0 18.1 1.0 C1A A:HEM501 3.0 16.6 1.0 C1C A:HEM501 3.0 16.6 1.0 C4A A:HEM501 3.0 17.0 1.0 C1B A:HEM501 3.0 16.6 1.0 C4C A:HEM501 3.1 18.1 1.0 CB A:CYS436 3.4 17.8 1.0 CHC A:HEM501 3.4 18.7 1.0 CHA A:HEM501 3.4 19.1 1.0 CHB A:HEM501 3.4 16.8 1.0 CHD A:HEM501 3.5 16.1 1.0 CA A:CYS436 4.0 16.6 1.0 C2D A:HEM501 4.2 18.6 1.0 C3D A:HEM501 4.2 19.4 1.0 C2C A:HEM501 4.3 18.0 1.0 C3A A:HEM501 4.3 17.3 1.0 C2A A:HEM501 4.3 16.7 1.0 C2B A:HEM501 4.3 18.3 1.0 C3C A:HEM501 4.3 18.4 1.0 C3B A:HEM501 4.3 16.8 1.0 C A:CYS436 4.8 17.6 1.0 CB A:ALA298 4.8 23.4 1.0 N A:GLY438 4.8 16.0 1.0 CG2 A:THR302 4.9 21.1 1.0 N A:LEU437 4.9 17.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Bornyl Bromide


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 Bornyl Bromide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:17.3 occ:1.00 FE B:HEM501 0.0 17.3 1.0 ND B:HEM501 2.0 17.8 1.0 NA B:HEM501 2.0 15.9 1.0 NB B:HEM501 2.1 16.8 1.0 NC B:HEM501 2.1 17.8 1.0 SG B:CYS436 2.3 18.9 1.0 O B:HOH839 2.7 46.0 1.0 C4D B:HEM501 2.9 17.0 1.0 C1C B:HEM501 3.0 16.7 1.0 C1D B:HEM501 3.0 17.1 1.0 C4B B:HEM501 3.0 18.3 1.0 C1A B:HEM501 3.0 16.4 1.0 C1B B:HEM501 3.0 16.5 1.0 C4A B:HEM501 3.0 16.3 1.0 C4C B:HEM501 3.1 17.4 1.0 CHC B:HEM501 3.3 18.1 1.0 CB B:CYS436 3.4 17.0 1.0 CHA B:HEM501 3.4 19.0 1.0 CHB B:HEM501 3.4 16.4 1.0 CHD B:HEM501 3.5 16.0 1.0 CA B:CYS436 4.0 16.1 1.0 C3D B:HEM501 4.2 19.1 1.0 C2C B:HEM501 4.2 17.8 1.0 C2D B:HEM501 4.3 18.1 1.0 C3A B:HEM501 4.3 16.9 1.0 C2A B:HEM501 4.3 16.5 1.0 C2B B:HEM501 4.3 16.9 1.0 C3C B:HEM501 4.3 18.2 1.0 C3B B:HEM501 4.3 16.5 1.0 C B:CYS436 4.8 17.2 1.0 CB B:ALA298 4.8 24.6 1.0 N B:GLY438 4.8 16.4 1.0 N B:LEU437 4.9 17.9 1.0 CG2 B:THR302 4.9 22.1 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