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Iron in PDB 6aus: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)Benzonitrile

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

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)Benzonitrile, PDB code: 6aus 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) 52.42 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.690, 110.630, 164.180, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 22.8

Other elements in 6aus:

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

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)Benzonitrile (pdb code 6aus). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)Benzonitrile, PDB code: 6aus:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6aus

Go back to Iron Binding Sites List in 6aus
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:23.1
occ:1.00
 FE A:HEM801 0.0 23.1 1.0
NC A:HEM801 2.1 20.8 1.0
ND A:HEM801 2.1 24.4 1.0
NA A:HEM801 2.1 26.4 1.0
NB A:HEM801 2.1 26.6 1.0
SG A:CYS415 2.4 22.0 1.0
C4C A:HEM801 3.1 19.3 1.0
C1D A:HEM801 3.1 24.3 1.0
C1C A:HEM801 3.1 25.8 1.0
C4D A:HEM801 3.1 24.8 1.0
C4A A:HEM801 3.1 28.9 1.0
C1B A:HEM801 3.1 26.4 1.0
C1A A:HEM801 3.1 24.3 1.0
C4B A:HEM801 3.1 29.3 1.0
CB A:CYS415 3.4 18.8 1.0
CHD A:HEM801 3.4 22.5 1.0
CHB A:HEM801 3.4 23.0 1.0
CHC A:HEM801 3.5 27.7 1.0
CHA A:HEM801 3.5 24.3 1.0
C04 A:BYV804 4.1 26.1 1.0
CA A:CYS415 4.1 20.7 1.0
C03 A:BYV804 4.1 23.7 1.0
C3C A:HEM801 4.3 22.8 1.0
C2D A:HEM801 4.3 23.4 1.0
C2C A:HEM801 4.3 25.4 1.0
C3D A:HEM801 4.3 26.1 1.0
C2B A:HEM801 4.3 26.8 1.0
C3A A:HEM801 4.3 26.3 1.0
C2A A:HEM801 4.3 24.8 1.0
C07 A:BYV804 4.3 24.7 1.0
C3B A:HEM801 4.3 29.9 1.0
NE1 A:TRP409 4.4 23.3 1.0
C05 A:BYV804 4.5 26.2 1.0
C02 A:BYV804 4.6 24.8 1.0
N A:GLY417 4.8 22.3 1.0
C A:CYS415 4.8 21.0 1.0
N A:VAL416 4.9 21.7 1.0
C06 A:BYV804 5.0 31.2 1.0
N01 A:BYV804 5.0 25.5 1.0

Iron binding site 2 out of 2 in 6aus

Go back to Iron Binding Sites List in 6aus
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(3-(Methylamino) Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:23.1
occ:1.00
 FE B:HEM802 0.0 23.1 1.0
NB B:HEM802 2.1 26.3 1.0
NC B:HEM802 2.1 20.1 1.0
ND B:HEM802 2.1 19.7 1.0
NA B:HEM802 2.1 19.9 1.0
SG B:CYS415 2.4 21.3 1.0
C4C B:HEM802 3.1 18.4 1.0
C1D B:HEM802 3.1 24.9 1.0
C4B B:HEM802 3.1 27.2 1.0
C1B B:HEM802 3.1 24.0 1.0
C1C B:HEM802 3.1 19.5 1.0
C1A B:HEM802 3.1 19.9 1.0
C4D B:HEM802 3.1 24.0 1.0
C4A B:HEM802 3.1 24.6 1.0
CB B:CYS415 3.4 17.0 1.0
CHD B:HEM802 3.4 22.4 1.0
CHC B:HEM802 3.4 29.2 1.0
CHB B:HEM802 3.5 22.6 1.0
CHA B:HEM802 3.5 21.8 1.0
C04 B:BYV801 4.1 24.6 1.0
C03 B:BYV801 4.1 23.0 1.0
CA B:CYS415 4.2 14.6 1.0
C3B B:HEM802 4.3 28.5 1.0
C2B B:HEM802 4.3 25.2 1.0
C3C B:HEM802 4.3 20.9 1.0
C2D B:HEM802 4.3 23.9 1.0
C2C B:HEM802 4.3 20.8 1.0
C2A B:HEM802 4.3 25.4 1.0
C3D B:HEM802 4.3 25.6 1.0
C3A B:HEM802 4.3 23.4 1.0
C07 B:BYV801 4.4 23.0 1.0
NE1 B:TRP409 4.4 23.7 1.0
C05 B:BYV801 4.6 30.0 1.0
C02 B:BYV801 4.6 26.0 1.0
N B:GLY417 4.7 21.8 1.0
C B:CYS415 4.8 22.8 1.0
N B:VAL416 4.9 17.5 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Tue Aug 6 13:50:13 2024

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