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

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uha 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) 39.17 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.959, 106.300, 156.517, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 24

Other elements in 4uha:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile (pdb code 4uha). 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-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uha:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uha

Go back to Iron Binding Sites List in 4uha
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)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-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:31.5
occ:1.00
 FE A:HEM500 0.0 31.5 1.0
ND A:HEM500 2.0 21.0 1.0
NA A:HEM500 2.0 28.7 1.0
NC A:HEM500 2.1 25.4 1.0
NB A:HEM500 2.1 25.4 1.0
SG A:CYS186 2.6 31.7 1.0
C1D A:HEM500 3.0 29.1 1.0
C4C A:HEM500 3.0 30.3 1.0
C4D A:HEM500 3.1 26.4 1.0
C4A A:HEM500 3.1 26.9 1.0
C1A A:HEM500 3.1 28.9 1.0
C1B A:HEM500 3.1 20.3 1.0
C1C A:HEM500 3.1 22.5 1.0
C4B A:HEM500 3.1 29.4 1.0
CB A:CYS186 3.4 25.2 1.0
CHD A:HEM500 3.4 26.5 1.0
CHA A:HEM500 3.4 26.9 1.0
CHB A:HEM500 3.4 25.0 1.0
CHC A:HEM500 3.5 28.6 1.0
C04 A:Q1T800 3.9 31.6 1.0
C03 A:Q1T800 3.9 35.2 1.0
CA A:CYS186 4.1 25.6 1.0
C07 A:Q1T800 4.3 29.1 1.0
C2D A:HEM500 4.3 21.8 1.0
C3C A:HEM500 4.3 27.2 1.0
C3D A:HEM500 4.3 25.9 1.0
C3A A:HEM500 4.3 31.6 1.0
C2A A:HEM500 4.3 36.3 1.0
C2C A:HEM500 4.3 25.2 1.0
C2B A:HEM500 4.3 26.1 1.0
NE1 A:TRP180 4.3 25.2 1.0
C3B A:HEM500 4.4 25.9 1.0
C05 A:Q1T800 4.4 28.6 1.0
C02 A:Q1T800 4.4 34.9 1.0
N01 A:Q1T800 4.7 35.1 1.0
C06 A:Q1T800 4.7 40.8 1.0
C A:CYS186 4.8 31.2 1.0
N A:GLY188 4.9 29.3 1.0
N A:VAL187 5.0 31.2 1.0
N02 A:Q1T800 5.0 38.0 1.0

Iron binding site 2 out of 2 in 4uha

Go back to Iron Binding Sites List in 4uha
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)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-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:33.9
occ:1.00
 FE B:HEM500 0.0 33.9 1.0
NA B:HEM500 2.1 30.3 1.0
NC B:HEM500 2.1 30.6 1.0
ND B:HEM500 2.1 34.4 1.0
NB B:HEM500 2.1 35.4 1.0
SG B:CYS186 2.5 27.6 1.0
C1A B:HEM500 3.1 32.8 1.0
C4A B:HEM500 3.1 28.3 1.0
C4D B:HEM500 3.1 32.5 1.0
C4C B:HEM500 3.1 32.5 1.0
C1C B:HEM500 3.1 33.4 1.0
C1D B:HEM500 3.1 35.0 1.0
C4B B:HEM500 3.1 32.9 1.0
C1B B:HEM500 3.1 34.6 1.0
CHA B:HEM500 3.4 23.6 1.0
CHC B:HEM500 3.4 34.5 1.0
CHD B:HEM500 3.5 32.2 1.0
CHB B:HEM500 3.5 34.0 1.0
CB B:CYS186 3.5 34.5 1.0
C07 B:Q1T800 3.7 43.9 1.0
C04 B:Q1T800 3.8 40.3 1.0
C03 B:Q1T800 3.9 43.6 1.0
CA B:CYS186 4.2 32.5 1.0
C2A B:HEM500 4.3 39.1 1.0
C3A B:HEM500 4.3 33.0 1.0
C3C B:HEM500 4.3 34.5 1.0
C2C B:HEM500 4.3 40.0 1.0
C3D B:HEM500 4.3 37.4 1.0
C3B B:HEM500 4.3 34.0 1.0
C2B B:HEM500 4.3 35.8 1.0
C2D B:HEM500 4.4 37.6 1.0
NE1 B:TRP180 4.4 31.0 1.0
C05 B:Q1T800 4.5 44.7 1.0
C02 B:Q1T800 4.6 43.7 1.0
C B:CYS186 4.9 30.6 1.0
N B:VAL187 4.9 27.7 1.0
N B:GLY188 5.0 30.8 1.0
CD1 B:TRP180 5.0 26.2 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J. Med. Chem. V. 58 5548 2015.
ISSN: ISSN 1520-4804
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Mon Aug 5 13:25:51 2024

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