Atomistry » Chlorine » PDB 6aqe-6axv » 6auu
Atomistry »
  Chlorine »
    PDB 6aqe-6axv »
      6auu »

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: Sat Jul 12 11:32:46 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy