Bromine in PDB 5uec: Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide.

The structure of Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide., PDB code: 5uec 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)	47.55 / 2.27
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	77.247, 77.247, 202.792, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 22.9

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

Iron

(Fe)

1 atom

The binding sites of Bromine atom in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide. (pdb code 5uec). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide., PDB code: 5uec:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br505 b:96.3 occ:0.50 BR1 A:85D505 0.0 96.3 0.5 C10 A:85D505 1.9 44.6 0.5 C7 A:85D505 2.0 41.0 0.5 C5 A:85D505 2.5 46.4 0.5 C2 A:85D505 2.7 79.8 0.5 C1 A:85D505 3.3 48.9 0.5 C1 A:85D505 3.5 84.8 0.5 C4 A:85D505 3.5 51.9 0.5 C6 A:85D505 3.6 87.3 0.5 C3 A:85D505 3.7 81.4 0.5 C9 A:85D505 3.9 76.5 0.5 CE2 A:PHE297 3.9 63.0 1.0 C7 A:85D505 4.0 91.6 0.5 CD2 A:PHE297 4.2 59.1 1.0 C2 A:85D505 4.2 44.1 0.5 C3 A:85D505 4.2 73.1 0.5 CD1 A:ILE209 4.2 44.5 1.0 CG1 A:VAL104 4.4 39.7 1.0 CZ A:PHE297 4.5 62.6 1.0 CZ A:PHE115 4.6 40.9 1.0 CG2 A:VAL104 4.6 35.4 1.0 C6 A:85D505 4.8 47.2 0.5 C4 A:85D505 4.8 50.1 0.5 CG A:PHE297 4.8 54.9 1.0 CE2 A:PHE115 4.8 41.8 1.0 C5 A:85D505 5.0 56.4 0.5 C8 A:85D505 5.0 58.1 0.5 CB A:VAL104 5.0 41.8 1.0 CD1 A:ILE101 5.0 45.9 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of CYP2B6 (Y226H/K262R) in Complex with Myrtenyl Bromide. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br505 b:0.3 occ:0.50 BR1 A:85D505 0.0 0.3 0.5 C10 A:85D505 1.9 37.7 0.5 C9 A:85D505 2.1 45.5 0.5 C5 A:85D505 2.2 56.4 0.5 C6 A:85D505 2.2 47.2 0.5 C2 A:85D505 2.7 44.1 0.5 C8 A:85D505 2.8 75.2 0.5 C4 A:85D505 3.2 50.1 0.5 C7 A:85D505 3.3 91.6 0.5 NA A:HEM501 3.3 31.6 1.0 C8 A:85D505 3.5 58.1 0.5 C1 A:85D505 3.5 84.8 0.5 C3 A:85D505 3.5 73.1 0.5 C1A A:HEM501 3.6 35.8 1.0 C1 A:85D505 3.6 48.9 0.5 ND A:HEM501 3.6 36.7 1.0 FE A:HEM501 3.7 35.5 1.0 C4D A:HEM501 3.8 37.6 1.0 CHA A:HEM501 3.8 34.6 1.0 CG2 A:THR302 3.9 43.1 1.0 CB A:ALA298 3.9 47.1 1.0 C4A A:HEM501 3.9 32.4 1.0 C6 A:85D505 4.1 87.3 0.5 NB A:HEM501 4.2 34.7 1.0 CD1 A:LEU363 4.2 40.3 1.0 C3 A:85D505 4.2 81.4 0.5 C2A A:HEM501 4.3 34.1 1.0 C2 A:85D505 4.4 79.8 0.5 C1D A:HEM501 4.4 37.1 1.0 C3A A:HEM501 4.5 33.5 1.0 NC A:HEM501 4.5 35.5 1.0 CHB A:HEM501 4.5 29.9 1.0 CA A:ALA298 4.5 48.1 1.0 C1B A:HEM501 4.6 32.0 1.0 C3D A:HEM501 4.6 35.7 1.0 C4 A:85D505 4.7 51.9 0.5 C7 A:85D505 4.9 41.0 0.5 CG2 A:VAL367 5.0 34.0 1.0 C2D A:HEM501 5.0 36.4 1.0 C5 A:85D505 5.0 46.4 0.5

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