Atomistry » Fluorine » PDB 5vta-5wel » 5vup
Atomistry »
  Fluorine »
    PDB 5vta-5wel »
      5vup »

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: Thu Aug 1 16:20:52 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy