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Iron in PDB 6auu: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6auu 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) 52.61 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.710, 111.060, 164.500, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24

Other elements in 6auu:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine (pdb code 6auu). 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 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6auu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6auu

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

b:30.2
occ:1.00
 FE A:HEM801 0.0 30.2 1.0
ND A:HEM801 2.1 27.5 1.0
NB A:HEM801 2.1 35.9 1.0
NC A:HEM801 2.1 25.2 1.0
NA A:HEM801 2.1 36.5 1.0
SG A:CYS415 2.3 29.3 1.0
C1D A:HEM801 3.0 31.0 1.0
C1B A:HEM801 3.1 36.9 1.0
C4C A:HEM801 3.1 25.3 1.0
C4D A:HEM801 3.1 40.2 1.0
C4B A:HEM801 3.1 39.8 1.0
C4A A:HEM801 3.1 38.8 1.0
C1C A:HEM801 3.1 26.5 1.0
C1A A:HEM801 3.2 32.8 1.0
CB A:CYS415 3.3 26.2 1.0
CHD A:HEM801 3.4 33.8 1.0
CHB A:HEM801 3.4 34.2 1.0
CHC A:HEM801 3.5 28.9 1.0
CHA A:HEM801 3.5 29.3 1.0
CA A:CYS415 4.1 26.8 1.0
C04 A:BY7803 4.1 31.9 1.0
C05 A:BY7803 4.2 29.1 1.0
C2B A:HEM801 4.3 34.5 1.0
C3D A:HEM801 4.3 36.9 1.0
C2D A:HEM801 4.3 30.0 1.0
C03 A:BY7803 4.3 30.3 1.0
C3B A:HEM801 4.3 39.6 1.0
C3C A:HEM801 4.3 28.9 1.0
C2C A:HEM801 4.3 35.0 1.0
C3A A:HEM801 4.4 37.1 1.0
C2A A:HEM801 4.4 40.1 1.0
NE1 A:TRP409 4.5 34.0 1.0
C07 A:BY7803 4.5 31.1 1.0
C06 A:BY7803 4.6 45.1 1.0
C02 A:BY7803 4.6 34.9 1.0
N01 A:BY7803 4.7 36.2 1.0
C A:CYS415 4.8 24.7 1.0
N A:GLY417 4.8 32.6 1.0
N A:VAL416 4.9 33.5 1.0

Iron binding site 2 out of 2 in 6auu

Go back to Iron Binding Sites List in 6auu
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-(Trifluoromethyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:30.5
occ:1.00
 FE B:HEM801 0.0 30.5 1.0
ND B:HEM801 2.1 30.4 1.0
NB B:HEM801 2.1 34.9 1.0
NC B:HEM801 2.1 27.7 1.0
NA B:HEM801 2.2 31.5 1.0
SG B:CYS415 2.4 29.4 1.0
C1D B:HEM801 3.0 29.0 1.0
C4B B:HEM801 3.1 38.2 1.0
C4C B:HEM801 3.1 29.1 1.0
C1B B:HEM801 3.1 37.5 1.0
C4D B:HEM801 3.1 39.1 1.0
C1C B:HEM801 3.1 25.5 1.0
C1A B:HEM801 3.2 35.5 1.0
C4A B:HEM801 3.2 33.3 1.0
CB B:CYS415 3.3 26.2 1.0
CHD B:HEM801 3.4 31.1 1.0
CHC B:HEM801 3.4 36.3 1.0
CHA B:HEM801 3.5 29.8 1.0
CHB B:HEM801 3.5 30.4 1.0
CA B:CYS415 4.1 24.5 1.0
C04 B:BY7803 4.1 37.7 1.0
C3B B:HEM801 4.3 35.8 1.0
C03 B:BY7803 4.3 38.2 1.0
C2D B:HEM801 4.3 31.3 1.0
C05 B:BY7803 4.3 41.6 1.0
C2B B:HEM801 4.3 43.0 1.0
C3D B:HEM801 4.3 37.0 1.0
C3C B:HEM801 4.3 26.9 1.0
C2C B:HEM801 4.3 25.3 1.0
C2A B:HEM801 4.4 43.7 1.0
NE1 B:TRP409 4.4 32.3 1.0
C3A B:HEM801 4.4 42.1 1.0
C07 B:BY7803 4.5 36.8 1.0
C02 B:BY7803 4.6 36.5 1.0
C06 B:BY7803 4.6 46.6 1.0
N01 B:BY7803 4.7 35.5 1.0
N B:GLY417 4.8 31.9 1.0
C B:CYS415 4.8 25.0 1.0
N B:VAL416 4.9 23.6 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 13:50:37 2024

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