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Iron in PDB 4cty: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

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

Resolution Low / High (Å) 39.22 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.852, 106.495, 156.755, 90.00, 90.00, 90.00
R / Rfree (%) 16.106 / 21.863

Other elements in 4cty:

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

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

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 4cty). 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 (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 4cty:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cty

Go back to Iron Binding Sites List in 4cty
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine


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 (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:27.3
occ:1.00
 FE A:HEM500 0.0 27.3 1.0
ND A:HEM500 1.9 29.2 1.0
NA A:HEM500 2.0 29.4 1.0
NC A:HEM500 2.0 28.9 1.0
NB A:HEM500 2.1 28.2 1.0
SG A:CYS186 2.3 28.5 1.0
C4D A:HEM500 2.9 29.4 1.0
C1D A:HEM500 2.9 29.0 1.0
C1A A:HEM500 3.0 30.7 1.0
C1B A:HEM500 3.0 28.9 1.0
C4B A:HEM500 3.0 31.6 1.0
C4A A:HEM500 3.0 29.6 1.0
C4C A:HEM500 3.0 31.9 1.0
C1C A:HEM500 3.0 29.5 1.0
CB A:CYS186 3.4 28.0 1.0
CHA A:HEM500 3.4 30.1 1.0
CHD A:HEM500 3.4 29.2 1.0
CHC A:HEM500 3.4 30.5 1.0
CHB A:HEM500 3.5 28.2 1.0
C13 A:S5D800 4.0 30.4 1.0
C14 A:S5D800 4.0 26.2 1.0
CA A:CYS186 4.1 25.9 1.0
C2D A:HEM500 4.2 29.9 1.0
C3D A:HEM500 4.2 29.4 1.0
C2A A:HEM500 4.2 29.0 1.0
C3A A:HEM500 4.2 31.3 1.0
C3C A:HEM500 4.2 32.1 1.0
C2B A:HEM500 4.2 29.9 1.0
C2C A:HEM500 4.3 31.5 1.0
C17 A:S5D800 4.3 24.4 1.0
C3B A:HEM500 4.3 32.4 1.0
NE1 A:TRP180 4.4 25.5 1.0
C12 A:S5D800 4.5 28.9 1.0
C15 A:S5D800 4.5 28.2 1.0
N A:GLY188 4.9 27.4 1.0
C A:CYS186 4.9 24.9 1.0
N11 A:S5D800 5.0 27.6 1.0
C16 A:S5D800 5.0 32.8 1.0

Iron binding site 2 out of 2 in 4cty

Go back to Iron Binding Sites List in 4cty
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine


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 (R)-6-(2-Amino-2-(3-(2-(6-Amino-4-Methylpyridin- 2-Yl)Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:28.1
occ:1.00
 FE B:HEM500 0.0 28.1 1.0
ND B:HEM500 1.9 28.0 1.0
NA B:HEM500 2.0 30.6 1.0
NB B:HEM500 2.0 25.3 1.0
NC B:HEM500 2.1 25.7 1.0
SG B:CYS186 2.4 29.2 1.0
C1D B:HEM500 2.9 30.5 1.0
C4D B:HEM500 2.9 30.5 1.0
C1B B:HEM500 3.0 26.4 1.0
C4C B:HEM500 3.0 25.7 1.0
C4B B:HEM500 3.0 29.1 1.0
C4A B:HEM500 3.0 26.9 1.0
C1A B:HEM500 3.0 30.3 1.0
C1C B:HEM500 3.1 26.6 1.0
CHD B:HEM500 3.4 27.9 1.0
CHB B:HEM500 3.4 26.0 1.0
CHC B:HEM500 3.4 28.2 1.0
CHA B:HEM500 3.4 30.5 1.0
CB B:CYS186 3.6 27.9 1.0
C14 B:S5D800 3.9 34.9 1.0
C13 B:S5D800 3.9 33.9 1.0
C17 B:S5D800 4.0 35.1 1.0
C2D B:HEM500 4.1 30.4 1.0
C3D B:HEM500 4.2 29.9 1.0
C3A B:HEM500 4.2 30.9 1.0
CA B:CYS186 4.2 27.5 1.0
C3C B:HEM500 4.2 27.7 1.0
C2C B:HEM500 4.2 26.9 1.0
C2A B:HEM500 4.2 30.3 1.0
C2B B:HEM500 4.3 27.1 1.0
NE1 B:TRP180 4.3 28.6 1.0
C3B B:HEM500 4.3 28.5 1.0
C15 B:S5D800 4.5 33.8 1.0
C12 B:S5D800 4.5 33.4 1.0
N B:GLY188 4.9 25.9 1.0
CD1 B:TRP180 4.9 29.1 1.0
N11 B:S5D800 5.0 33.1 1.0
C16 B:S5D800 5.0 30.2 1.0

Reference:

S.Kang, W.Tang, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Nitric Oxide Synthase Inhibitors That Interact with Both A Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem. V. 57 4382 2014.
ISSN: ISSN 0022-2623
PubMed: 24758147
DOI: 10.1021/JM5004182
Page generated: Mon Aug 5 00:41:48 2024

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