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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: Thu Aug 1 16:20:51 2024

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