Bromine in PDB 4nz2: Crystal Structure of CYP2C9 in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of CYP2C9 in Complex with An Inhibitor:
1.14.13.48; 1.14.13.49; 1.14.13.80;

The structure of Crystal Structure of CYP2C9 in Complex with An Inhibitor, PDB code: 4nz2 was solved by G.Branden, T.Sjogren, Y.Xue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.47 / 2.45
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.380, 164.380, 111.590, 90.00, 90.00, 120.00
R / Rfree (%)	21.7 / 23.5

The structure of Crystal Structure of CYP2C9 in Complex with An Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Iron	(Fe)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Bromine atom in the Crystal Structure of CYP2C9 in Complex with An Inhibitor (pdb code 4nz2). 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 CYP2C9 in Complex with An Inhibitor, PDB code: 4nz2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of CYP2C9 in Complex with An Inhibitor


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 CYP2C9 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br504 b:75.8 occ:1.00 BR2 A:2QJ504 0.0 75.8 1.0 C20 A:2QJ504 1.9 76.4 1.0 C19 A:2QJ504 2.8 76.3 1.0 C21 A:2QJ504 2.8 76.7 1.0 OG1 A:THR304 3.5 33.5 1.0 O A:GLU300 3.7 39.5 1.0 OE1 A:GLU300 3.8 81.7 1.0 CB A:GLU300 3.9 40.1 1.0 C A:GLU300 4.0 40.2 1.0 C16 A:2QJ504 4.1 77.0 1.0 C18 A:2QJ504 4.1 76.3 1.0 CB A:THR304 4.2 36.6 1.0 N A:THR301 4.4 36.0 1.0 CG2 A:THR304 4.5 35.4 1.0 CA A:GLU300 4.6 38.2 1.0 CA A:THR301 4.6 35.4 1.0 CB A:ALA477 4.6 58.2 1.0 CD A:GLU300 4.6 83.1 1.0 C17 A:2QJ504 4.7 76.6 1.0 CG1 A:VAL479 4.7 48.6 1.0 CG2 A:ILE205 4.8 42.4 1.0 CG A:GLU300 4.8 54.6 1.0 CD1 A:LEU361 4.9 41.2 1.0 CD1 A:ILE205 4.9 48.5 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of CYP2C9 in Complex with An Inhibitor


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 CYP2C9 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br504 b:78.3 occ:1.00 BR2 B:2QJ504 0.0 78.3 1.0 C20 B:2QJ504 1.9 78.5 1.0 C21 B:2QJ504 2.8 78.6 1.0 C19 B:2QJ504 2.9 78.4 1.0 CG B:GLU300 3.6 52.1 1.0 OG1 B:THR304 3.6 37.4 1.0 O B:GLU300 4.1 37.9 1.0 C16 B:2QJ504 4.1 78.6 1.0 CB B:GLU300 4.1 38.0 1.0 C18 B:2QJ504 4.1 78.5 1.0 C B:GLU300 4.2 38.5 1.0 CB B:THR304 4.3 38.0 1.0 N B:THR301 4.4 34.2 1.0 CG2 B:THR304 4.6 36.9 1.0 CA B:THR301 4.6 33.3 1.0 CG1 B:VAL479 4.6 52.4 1.0 CB B:ALA477 4.6 60.2 1.0 C17 B:2QJ504 4.7 78.7 1.0 CG1 B:ILE205 4.8 46.6 1.0 CD B:GLU300 4.8 79.8 1.0 CA B:GLU300 4.8 36.2 1.0 CD1 B:LEU361 4.8 39.5 1.0 CG B:LEU361 4.9 39.1 1.0 OE1 B:GLU300 4.9 79.2 1.0

G.Branden, T.Sjogren, V.Schnecke, Y.Xue. Structure-Based Ligand Design to Overcome Cyp Inhibition in Drug Discovery Projects. Drug Discov Today V. 19 905 2014.
ISSN: ISSN 1359-6446
PubMed: 24642031
DOI: 10.1016/J.DRUDIS.2014.03.012