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Fluorine in PDB 5vup: Structure of Rat 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 Rat 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 Rat 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(5-Fluoropyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2- Amine, PDB code: 5vup 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) 38.95 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.906, 110.669, 164.524, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.9

Other elements in 5vup:

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

Fluorine binding site 1 out of 2 in 5vup

Go back to Fluorine Binding Sites List in 5vup
Fluorine binding site 1 out of 2 in the Structure of Rat 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 Rat 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:F804

b:96.0
occ:1.00
 F23 A:9P4804 0.0 96.0 1.0
C23 A:9P4804 1.3 93.9 1.0
C24 A:9P4804 2.4 92.3 1.0
C22 A:9P4804 2.4 91.7 1.0
CD2 A:LEU337 3.1 56.2 1.0
N21 A:9P4804 3.6 91.4 1.0
C25 A:9P4804 3.6 88.0 1.0
CZ A:TYR706 3.7 74.4 1.0
OH A:TYR706 3.7 78.9 1.0
CE A:MET336 3.8 46.9 1.0
CE2 A:TYR706 3.9 70.0 1.0
CG A:LEU337 3.9 56.3 1.0
CB A:MET336 4.0 44.9 1.0
C26 A:9P4804 4.1 91.6 1.0
O A:MET336 4.1 41.5 1.0
CE1 A:TYR706 4.2 74.2 1.0
C A:MET336 4.4 40.5 1.0
CD2 A:TYR706 4.5 69.3 1.0
SD A:MET336 4.5 56.9 1.0
CD1 A:LEU337 4.7 57.2 1.0
CA A:MET336 4.7 39.3 1.0
CD1 A:TYR706 4.8 73.1 1.0
CG A:MET336 4.8 56.6 1.0
NH1 A:ARG414 4.8 34.9 1.0
C15 A:9P4804 4.9 77.5 1.0
C14 A:9P4804 4.9 69.2 1.0
CG A:TYR706 4.9 66.5 1.0
CZ2 A:TRP678 4.9 45.4 1.0

Fluorine binding site 2 out of 2 in 5vup

Go back to Fluorine Binding Sites List in 5vup
Fluorine binding site 2 out of 2 in the Structure of Rat 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 Rat 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:82.8
occ:1.00
 F23 B:9P4803 0.0 82.8 1.0
C23 B:9P4803 1.3 82.0 1.0
C24 B:9P4803 2.4 76.7 1.0
C22 B:9P4803 2.4 86.0 1.0
CD2 B:LEU337 3.2 52.4 1.0
CE B:MET336 3.6 39.3 1.0
C25 B:9P4803 3.6 75.6 1.0
N21 B:9P4803 3.6 85.3 1.0
CE1 B:TYR706 3.7 64.6 1.0
OH B:TYR706 3.7 65.1 1.0
CZ B:TYR706 3.8 60.4 1.0
CG B:LEU337 3.9 53.1 1.0
CB B:MET336 4.0 48.3 1.0
C26 B:9P4803 4.1 80.8 1.0
O B:MET336 4.2 44.3 1.0
C B:MET336 4.4 44.8 1.0
CD1 B:TYR706 4.4 58.2 1.0
SD B:MET336 4.4 65.5 1.0
CE2 B:TYR706 4.6 48.4 1.0
CH2 A:TRP306 4.7 54.8 1.0
CA B:MET336 4.8 46.1 1.0
CB B:LEU337 4.8 51.6 1.0
CG B:MET336 4.8 53.5 1.0
N B:LEU337 4.9 46.4 1.0
C15 B:9P4803 4.9 67.6 1.0
C14 B:9P4803 5.0 57.4 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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