Atomistry » Fluorine » PDB 5vui-5wex » 5vui
Atomistry »
  Fluorine »
    PDB 5vui-5wex »
      5vui »

Fluorine in PDB 5vui: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride, PDB code: 5vui 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) 49.42 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.810, 111.071, 164.750, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 25.2

Other elements in 5vui:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride 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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride (pdb code 5vui). 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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride, PDB code: 5vui:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5vui

Go back to Fluorine Binding Sites List in 5vui
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride


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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:81.1
occ:1.00
 F27 A:M62803 0.0 81.1 1.0
C25 A:M62803 1.3 79.6 1.0
C24 A:M62803 2.4 79.7 1.0
C26 A:M62803 2.4 74.7 1.0
NE2 A:GLN478 3.0 51.3 1.0
NH1 A:ARG481 3.3 61.8 1.0
CG A:GLN478 3.3 45.6 1.0
CB A:SER477 3.5 41.3 1.0
OG A:SER477 3.6 43.2 1.0
C23 A:M62803 3.6 77.2 1.0
C21 A:M62803 3.7 70.5 1.0
CD A:GLN478 3.7 51.9 1.0
O A:SER477 3.8 30.9 1.0
C A:SER477 3.8 34.0 1.0
CZ A:ARG481 4.1 60.5 1.0
C22 A:M62803 4.1 74.1 1.0
N A:GLN478 4.2 39.6 1.0
O A:HOH1007 4.3 58.8 1.0
CA A:SER477 4.3 34.2 1.0
CB A:GLN478 4.5 36.5 1.0
CD A:ARG481 4.5 47.8 1.0
NE A:ARG481 4.6 53.9 1.0
ND2 A:ASN569 4.7 40.4 1.0
N12 A:M62803 4.8 64.2 1.0
CA A:GLN478 4.8 35.8 1.0
OE1 A:GLN478 4.9 54.9 1.0
NH2 A:ARG481 4.9 66.2 1.0
CG2 A:VAL567 5.0 30.9 1.0

Fluorine binding site 2 out of 2 in 5vui

Go back to Fluorine Binding Sites List in 5vui
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride


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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:72.4
occ:1.00
 F27 B:M62803 0.0 72.4 1.0
C25 B:M62803 1.3 68.6 1.0
C24 B:M62803 2.4 67.0 1.0
C26 B:M62803 2.4 62.8 1.0
NE2 B:GLN478 2.7 46.9 1.0
NH1 B:ARG481 3.1 45.0 1.0
CZ B:ARG481 3.1 46.9 1.0
CG B:GLN478 3.3 34.3 1.0
NH2 B:ARG481 3.4 55.2 1.0
CD B:GLN478 3.4 39.1 1.0
OG B:SER477 3.6 35.2 1.0
NE B:ARG481 3.6 38.9 1.0
C23 B:M62803 3.6 67.1 1.0
C21 B:M62803 3.6 59.8 1.0
CB B:SER477 3.9 34.5 1.0
C22 B:M62803 4.1 65.4 1.0
CD B:ARG481 4.2 40.5 1.0
O B:SER477 4.2 30.4 1.0
C B:SER477 4.3 28.1 1.0
CB B:GLN478 4.4 32.2 1.0
OE1 B:GLN478 4.5 41.6 1.0
N B:GLN478 4.5 29.2 1.0
CA B:SER477 4.7 33.1 1.0
N12 B:M62803 4.8 50.8 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Tue Jul 15 08:45:03 2025

Last articles

Na in 6AMH
Na in 6AMJ
Na in 6AM7
Na in 6AM9
Na in 6AM8
Na in 6AMC
Na in 6AKH
Na in 6AK9
Na in 6AJY
Na in 6AK8
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy