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Fluorine in PDB 4jsj: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-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-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsj 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) 43.80 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.767, 111.283, 164.380, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 22.5

Other elements in 4jsj:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine (pdb code 4jsj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4jsj

Go back to Fluorine Binding Sites List in 4jsj
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:70.5
occ:1.00
 F23 A:QJ7804 0.0 70.5 1.0
C23 A:QJ7804 1.4 70.0 1.0
C24 A:QJ7804 2.4 69.5 1.0
C22 A:QJ7804 2.4 67.9 1.0
CB A:LEU337 3.1 52.2 1.0
N A:LEU337 3.6 47.8 1.0
C25 A:QJ7804 3.7 68.9 1.0
C21 A:QJ7804 3.7 66.6 1.0
C A:MET336 3.7 44.9 1.0
O A:MET336 3.9 44.8 1.0
CA A:LEU337 3.9 50.8 1.0
CD1 A:TYR706 4.0 49.2 1.0
CG A:LEU337 4.1 54.8 1.0
CB A:MET336 4.1 43.6 1.0
CE1 A:TYR706 4.1 49.3 1.0
C26 A:QJ7804 4.2 67.2 1.0
CA A:MET336 4.5 43.4 1.0
CG A:TYR706 4.6 45.6 1.0
CZ A:TYR706 4.7 48.5 1.0
O B:HOH1000 4.8 17.4 1.0
CD2 A:LEU337 4.9 52.7 1.0
C20 A:QJ7804 4.9 63.7 1.0

Fluorine binding site 2 out of 2 in 4jsj

Go back to Fluorine Binding Sites List in 4jsj
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:67.5
occ:1.00
 F23 B:QJ7803 0.0 67.5 1.0
C23 B:QJ7803 1.4 64.1 1.0
C24 B:QJ7803 2.4 63.3 1.0
C22 B:QJ7803 2.4 61.4 1.0
CB B:LEU337 3.0 44.7 1.0
C25 B:QJ7803 3.6 62.7 1.0
N B:LEU337 3.7 41.5 1.0
C21 B:QJ7803 3.7 59.3 1.0
C B:MET336 3.8 38.8 1.0
CD2 B:LEU337 3.9 49.8 1.0
CA B:LEU337 3.9 44.5 1.0
O B:MET336 4.0 36.7 1.0
CG B:LEU337 4.0 48.0 1.0
CB B:MET336 4.1 38.2 1.0
C26 B:QJ7803 4.2 61.4 1.0
CE1 B:TYR706 4.3 43.7 1.0
CD1 B:TYR706 4.3 41.3 1.0
CA B:MET336 4.6 37.5 1.0
O A:HOH914 4.8 19.9 1.0
CG B:TYR706 4.8 35.0 1.0
CZ B:TYR706 4.8 44.4 1.0
C20 B:QJ7803 4.9 54.5 1.0
CZ2 A:TRP306 5.0 47.5 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Thu Aug 1 02:58:35 2024

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