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

Enzymatic activity of Structure of Human 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 Human 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride, PDB code: 5vuv was solved by L.Huiying, L.P.Thomas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.64 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.400, 123.370, 165.040, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.2

Other elements in 5vuv:

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

Fluorine binding site 1 out of 2 in 5vuv

Go back to Fluorine Binding Sites List in 5vuv
Fluorine binding site 1 out of 2 in the Structure of Human 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 Human 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:78.8
occ:1.00
 F27 A:M62803 0.0 78.8 1.0
C25 A:M62803 1.3 71.6 1.0
C24 A:M62803 2.4 66.9 1.0
C26 A:M62803 2.4 65.1 1.0
NH1 A:ARG486 3.0 40.8 1.0
NE2 A:GLN483 3.0 54.6 1.0
CZ A:ARG486 3.1 53.5 1.0
NH2 A:ARG486 3.4 61.0 1.0
C23 A:M62803 3.6 67.6 1.0
C21 A:M62803 3.6 61.8 1.0
NE A:ARG486 3.8 49.1 1.0
CG A:GLN483 3.9 38.5 1.0
CD A:GLN483 3.9 48.4 1.0
O A:HOH1097 4.0 55.5 1.0
C22 A:M62803 4.1 66.7 1.0
O A:HOH917 4.2 60.2 1.0
OG A:SER482 4.2 37.2 1.0
CD A:ARG486 4.3 41.9 1.0
CB A:SER482 4.5 32.6 1.0
N12 A:M62803 4.8 53.7 1.0

Fluorine binding site 2 out of 2 in 5vuv

Go back to Fluorine Binding Sites List in 5vuv
Fluorine binding site 2 out of 2 in the Structure of Human 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 Human 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:73.6
occ:1.00
 F27 B:M62803 0.0 73.6 1.0
C25 B:M62803 1.3 63.0 1.0
C26 B:M62803 2.4 53.2 1.0
C24 B:M62803 2.4 54.3 1.0
NH2 B:ARG486 2.9 60.5 1.0
OE1 B:GLN483 3.0 62.3 1.0
CZ B:ARG486 3.1 56.1 1.0
NH1 B:ARG486 3.4 46.8 1.0
C23 B:M62803 3.6 55.3 1.0
C21 B:M62803 3.6 51.6 1.0
NE B:ARG486 3.8 57.8 1.0
O B:HOH924 4.0 58.7 1.0
CD B:GLN483 4.0 50.9 1.0
C22 B:M62803 4.1 52.8 1.0
CG B:GLN483 4.4 39.5 1.0
OG B:SER482 4.5 43.0 1.0
CD B:ARG486 4.7 49.8 1.0
N12 B:M62803 4.8 44.3 1.0
O B:HOH934 4.9 36.9 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

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