Iron in PDB 4imx: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile, PDB code: 4imx was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.26 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.057, 106.604, 156.464, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.2

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile also contains other interesting chemical elements:

Arsenic	(As)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile (pdb code 4imx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile, PDB code: 4imx:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:30.8 occ:1.00 FE A:HEM501 0.0 30.8 1.0 NC A:HEM501 2.0 27.8 1.0 NB A:HEM501 2.0 27.9 1.0 NA A:HEM501 2.0 30.4 1.0 ND A:HEM501 2.1 29.6 1.0 SG A:CYS186 2.5 33.4 1.0 C1C A:HEM501 3.0 27.0 1.0 C4B A:HEM501 3.0 29.8 1.0 C4C A:HEM501 3.0 28.8 1.0 C1B A:HEM501 3.0 27.6 1.0 C1A A:HEM501 3.0 32.0 1.0 C4D A:HEM501 3.1 31.1 1.0 C4A A:HEM501 3.1 31.8 1.0 C1D A:HEM501 3.1 28.8 1.0 CHC A:HEM501 3.4 28.0 1.0 CB A:CYS186 3.4 30.3 1.0 CHA A:HEM501 3.4 29.3 1.0 CHD A:HEM501 3.4 26.9 1.0 CHB A:HEM501 3.4 28.7 1.0 C04 A:1EV503 4.0 36.5 1.0 C03 A:1EV503 4.0 31.8 1.0 CA A:CYS186 4.2 30.1 1.0 C2C A:HEM501 4.2 28.2 1.0 C3C A:HEM501 4.2 27.9 1.0 C2B A:HEM501 4.2 27.8 1.0 C05 A:1EV503 4.2 36.0 1.0 C3B A:HEM501 4.2 27.6 1.0 C2A A:HEM501 4.3 33.8 1.0 C3A A:HEM501 4.3 32.3 1.0 C3D A:HEM501 4.3 28.8 1.0 C2D A:HEM501 4.3 29.7 1.0 C02 A:1EV503 4.4 33.3 1.0 NE1 A:TRP180 4.4 25.1 1.0 C07 A:1EV503 4.4 32.0 1.0 C06 A:1EV503 4.6 41.1 1.0 N01 A:1EV503 4.6 32.2 1.0 N A:GLY188 4.9 30.7 1.0 CD1 A:TRP180 5.0 25.1 1.0 C A:CYS186 5.0 30.0 1.0

Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:32.6 occ:1.00 FE B:HEM501 0.0 32.6 1.0 NB B:HEM501 2.0 29.8 1.0 NC B:HEM501 2.0 32.2 1.0 NA B:HEM501 2.1 32.8 1.0 ND B:HEM501 2.1 32.2 1.0 SG B:CYS186 2.5 31.4 1.0 C1B B:HEM501 3.0 30.6 1.0 C4B B:HEM501 3.0 29.6 1.0 C1C B:HEM501 3.0 32.7 1.0 C1A B:HEM501 3.1 34.5 1.0 C4D B:HEM501 3.1 34.5 1.0 C4C B:HEM501 3.1 32.3 1.0 C4A B:HEM501 3.1 30.6 1.0 C1D B:HEM501 3.1 34.3 1.0 CHC B:HEM501 3.4 29.9 1.0 CHB B:HEM501 3.4 31.3 1.0 CHA B:HEM501 3.4 33.3 1.0 CHD B:HEM501 3.5 33.4 1.0 CB B:CYS186 3.5 30.2 1.0 C04 B:1EV503 3.9 37.0 1.0 C03 B:1EV503 4.1 35.1 1.0 C05 B:1EV503 4.2 39.7 1.0 C2B B:HEM501 4.2 29.3 1.0 CA B:CYS186 4.2 30.3 1.0 C07 B:1EV503 4.2 39.1 1.0 C3B B:HEM501 4.2 28.5 1.0 C2C B:HEM501 4.3 32.4 1.0 C3C B:HEM501 4.3 32.7 1.0 C2A B:HEM501 4.3 33.5 1.0 C3A B:HEM501 4.3 31.6 1.0 C3D B:HEM501 4.3 34.3 1.0 NE1 B:TRP180 4.3 32.0 1.0 C2D B:HEM501 4.4 33.6 1.0 C02 B:1EV503 4.5 32.6 1.0 C06 B:1EV503 4.6 42.2 1.0 N01 B:1EV503 4.8 35.6 1.0 N B:GLY188 4.8 30.9 1.0 C B:CYS186 4.9 29.9 1.0 N B:VAL187 4.9 30.4 1.0

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984