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: Sun Dec 13 12:41:08 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy