Iron 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
Bromine	(Br)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of CYP2C9 in Complex with An Inhibitor, PDB code: 4nz2:
Jump to Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe501 b:32.8 occ:1.00 FE A:HEM501 0.0 32.8 1.0 NA A:HEM501 1.9 33.0 1.0 NC A:HEM501 1.9 32.9 1.0 ND A:HEM501 1.9 33.4 1.0 NB A:HEM501 2.0 32.2 1.0 SG A:CYS435 2.3 37.2 1.0 O A:HOH647 2.3 46.7 1.0 C4B A:HEM501 3.0 32.4 1.0 C1D A:HEM501 3.0 34.1 1.0 C4D A:HEM501 3.0 34.0 1.0 C1C A:HEM501 3.0 32.7 1.0 C1B A:HEM501 3.0 32.4 1.0 C4C A:HEM501 3.0 33.5 1.0 C4A A:HEM501 3.0 32.7 1.0 C1A A:HEM501 3.0 33.4 1.0 CHC A:HEM501 3.3 33.0 1.0 CHD A:HEM501 3.4 34.6 1.0 CHA A:HEM501 3.4 34.2 1.0 CHB A:HEM501 3.4 32.8 1.0 CB A:CYS435 3.4 33.7 1.0 O A:ALA297 4.0 41.8 1.0 CA A:CYS435 4.2 34.4 1.0 C2C A:HEM501 4.2 33.6 1.0 C3C A:HEM501 4.2 34.0 1.0 C2A A:HEM501 4.2 33.7 1.0 C3A A:HEM501 4.2 33.4 1.0 C2D A:HEM501 4.2 34.9 1.0 C2B A:HEM501 4.2 32.3 1.0 C3D A:HEM501 4.2 34.9 1.0 C3B A:HEM501 4.2 32.6 1.0 O A:HOH695 4.6 53.6 1.0 CB A:ALA297 4.7 40.2 1.0 N A:GLY437 4.8 35.8 1.0 C A:ALA297 4.8 42.5 1.0 N A:VAL436 4.9 36.3 1.0 C A:CYS435 4.9 39.3 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe501 b:31.8 occ:1.00 FE B:HEM501 0.0 31.8 1.0 NA B:HEM501 1.9 32.0 1.0 ND B:HEM501 1.9 32.3 1.0 NC B:HEM501 2.0 31.7 1.0 NB B:HEM501 2.0 31.2 1.0 SG B:CYS435 2.3 34.2 1.0 O B:HOH755 2.3 42.2 1.0 C1D B:HEM501 3.0 32.9 1.0 C4B B:HEM501 3.0 31.4 1.0 C4D B:HEM501 3.0 32.9 1.0 C1C B:HEM501 3.0 31.5 1.0 C1B B:HEM501 3.0 31.5 1.0 C4A B:HEM501 3.0 31.9 1.0 C1A B:HEM501 3.0 32.5 1.0 C4C B:HEM501 3.0 32.3 1.0 CHC B:HEM501 3.4 32.0 1.0 CB B:CYS435 3.4 30.9 1.0 CHA B:HEM501 3.4 33.2 1.0 CHB B:HEM501 3.4 32.1 1.0 CHD B:HEM501 3.4 33.3 1.0 CA B:CYS435 4.1 31.3 1.0 C2C B:HEM501 4.2 32.3 1.0 C2A B:HEM501 4.2 33.0 1.0 C3A B:HEM501 4.2 32.7 1.0 C3C B:HEM501 4.2 32.6 1.0 O B:ALA297 4.2 36.9 1.0 C2B B:HEM501 4.2 31.6 1.0 C2D B:HEM501 4.2 33.7 1.0 C3D B:HEM501 4.2 33.8 1.0 C3B B:HEM501 4.3 31.7 1.0 O B:HOH682 4.5 55.0 1.0 CB B:ALA297 4.7 35.4 1.0 N B:GLY437 4.8 32.4 1.0 N B:VAL436 4.8 33.8 1.0 C B:CYS435 4.8 36.7 1.0 C B:ALA297 5.0 37.9 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