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Chlorine 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
Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6auu

Go back to Chlorine Binding Sites List in 6auu
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl805

b:53.1
occ:1.00
 OH A:TYR588 2.9 37.5 1.0
OD2 A:ASP597 2.9 42.5 1.0
O A:HOH920 3.4 46.4 1.0
CE2 A:TYR588 3.4 38.6 1.0
OD1 A:ASP597 3.5 42.8 1.0
F19 A:BY7803 3.5 98.2 1.0
NE2 A:GLN478 3.6 44.9 1.0
CG A:ASP597 3.6 42.1 1.0
CZ A:TYR588 3.6 35.3 1.0
C12 A:BY7803 3.8 88.0 1.0
OH A:TYR562 4.0 46.8 1.0
C13 A:BY7803 4.1 97.7 1.0
OE1 A:GLN478 4.2 57.9 1.0
C11 A:BY7803 4.2 78.2 1.0
CD A:GLN478 4.3 55.1 1.0
NE1 A:TRP561 4.4 39.3 1.0
C17 A:BY7803 4.4 98.0 1.0
CZ2 A:TRP561 4.5 43.9 1.0
C09 A:BY7803 4.7 59.2 1.0
CD2 A:TYR588 4.7 37.9 1.0
C14 A:BY7803 4.7 95.3 1.0
O A:GLU592 4.8 44.0 1.0
CE2 A:TRP561 4.8 39.3 1.0
CB A:GLU592 4.8 30.1 1.0
CZ A:TYR562 4.9 43.3 1.0
C16 A:BY7803 4.9 84.4 1.0
CE1 A:TYR588 4.9 31.5 1.0

Chlorine binding site 2 out of 2 in 6auu

Go back to Chlorine Binding Sites List in 6auu
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl806

b:57.1
occ:1.00
 OH B:TYR588 2.8 29.6 1.0
OD2 B:ASP597 3.0 45.8 1.0
O B:HOH946 3.1 64.5 1.0
O B:HOH972 3.2 42.0 1.0
OD1 B:ASP597 3.4 38.5 1.0
CE2 B:TYR588 3.5 33.4 1.0
CG B:ASP597 3.6 42.9 1.0
CZ B:TYR588 3.6 29.4 1.0
NE2 B:GLN478 3.7 46.8 1.0
F19 B:BY7803 3.8 66.2 1.0
C12 B:BY7803 3.8 70.8 1.0
OH B:TYR562 3.9 37.5 1.0
OE1 B:GLN478 4.0 46.8 1.0
C13 B:BY7803 4.2 78.2 1.0
C11 B:BY7803 4.2 67.9 1.0
CD B:GLN478 4.3 48.8 1.0
CZ2 B:TRP561 4.5 28.2 1.0
NE1 B:TRP561 4.5 30.1 1.0
C17 B:BY7803 4.6 78.5 1.0
C09 B:BY7803 4.6 51.9 1.0
CD2 B:TYR588 4.8 29.9 1.0
C14 B:BY7803 4.9 74.7 1.0
CE2 B:TRP561 4.9 27.2 1.0
C16 B:BY7803 4.9 62.9 1.0
O B:GLU592 4.9 38.0 1.0
CB B:GLU592 4.9 25.4 1.0
CZ B:TYR562 4.9 33.7 1.0
CE1 B:TYR588 5.0 27.5 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: Fri Jul 26 22:18:24 2024

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