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Fluorine in PDB 5vv2: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine, PDB code: 5vv2 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) 68.36 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.360, 122.080, 165.030, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23.5

Other elements in 5vv2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine (pdb code 5vv2). 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-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine, PDB code: 5vv2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5vv2

Go back to Fluorine Binding Sites List in 5vv2
Fluorine binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:85.7
occ:1.00
 F23 A:9P4803 0.0 85.7 1.0
C23 A:9P4803 1.4 88.8 1.0
C24 A:9P4803 2.4 88.0 1.0
C22 A:9P4803 2.4 85.6 1.0
O A:HOH938 3.3 33.4 1.0
CE A:MET341 3.4 43.8 1.0
N21 A:9P4803 3.6 85.0 1.0
C25 A:9P4803 3.6 82.4 1.0
C26 A:9P4803 4.1 84.3 1.0
SD A:MET341 4.2 82.3 1.0
CE3 B:TRP311 4.3 45.4 1.0
O A:HOH931 4.6 40.6 1.0
CD2 B:TRP311 4.6 38.5 1.0
CB B:TRP311 4.8 36.3 1.0
CZ3 B:TRP311 4.9 49.6 1.0
C15 A:9P4803 4.9 77.1 1.0
CG B:TRP311 4.9 37.1 1.0

Fluorine binding site 2 out of 2 in 5vv2

Go back to Fluorine Binding Sites List in 5vv2
Fluorine binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:0.3
occ:1.00
 F23 B:9P4803 0.0 0.3 1.0
C23 B:9P4803 1.3 0.4 1.0
C24 B:9P4803 2.4 0.1 1.0
C22 B:9P4803 2.4 1.0 1.0
CE3 A:TRP311 3.0 34.0 1.0
CZ3 A:TRP311 3.4 41.3 1.0
N21 B:9P4803 3.6 0.8 1.0
C25 B:9P4803 3.6 97.7 1.0
CD2 A:TRP311 3.8 34.2 1.0
C26 B:9P4803 4.1 0.3 1.0
CE B:MET341 4.2 39.9 1.0
O B:HOH955 4.2 36.0 1.0
CH2 A:TRP311 4.4 36.4 1.0
CG A:TRP311 4.4 32.6 1.0
CB A:TRP311 4.6 35.1 1.0
CE2 A:TRP311 4.7 32.9 1.0
O A:HOH1008 4.7 58.6 1.0
SD B:MET341 4.8 0.2 1.0
C15 B:9P4803 4.9 84.0 1.0
CZ2 A:TRP311 5.0 34.4 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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