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Fluorine in PDB 4cam: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)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-Fluorophenethylamino)Methyl)Quinolin-2-Amine, PDB code: 4cam 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) 39.11 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.928, 111.126, 164.904, 90.00, 90.00, 90.00
R / Rfree (%) 19.42 / 22.958

Other elements in 4cam:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)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-Fluorophenethylamino)Methyl)Quinolin-2-Amine (pdb code 4cam). 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-Fluorophenethylamino)Methyl)Quinolin-2-Amine, PDB code: 4cam:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4cam

Go back to Fluorine Binding Sites List in 4cam
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)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-Fluorophenethylamino)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:83.4
occ:1.00
F23 A:M87800 0.0 83.4 1.0
C23 A:M87800 1.3 76.0 1.0
C22 A:M87800 2.4 69.1 1.0
C24 A:M87800 2.4 74.3 1.0
CD2 A:LEU337 3.3 55.4 1.0
C21 A:M87800 3.6 63.4 1.0
C25 A:M87800 3.6 74.1 1.0
C26 A:M87800 4.1 68.7 1.0
CG A:LEU337 4.3 56.5 1.0
CH2 B:TRP306 4.4 47.1 1.0
CE1 A:TYR706 4.4 58.1 1.0
CZ3 B:TRP306 4.6 46.9 1.0
CD1 A:LEU337 4.6 58.6 1.0
CE A:MET336 4.7 56.4 1.0
CZ A:TYR706 4.7 59.6 1.0
SD A:MET336 4.8 64.9 1.0
CD1 A:TYR706 4.8 54.2 1.0
C14 A:M87800 4.9 53.5 1.0
OH A:TYR706 4.9 64.8 1.0

Fluorine binding site 2 out of 2 in 4cam

Go back to Fluorine Binding Sites List in 4cam
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)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-Fluorophenethylamino)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:64.7
occ:1.00
F23 B:M87800 0.0 64.7 1.0
C23 B:M87800 1.3 62.2 1.0
C22 B:M87800 2.3 55.7 1.0
C24 B:M87800 2.4 59.8 1.0
CD2 B:LEU337 3.3 55.2 1.0
C21 B:M87800 3.6 52.5 1.0
CG B:MET336 3.6 52.0 1.0
C25 B:M87800 3.7 60.0 1.0
CG B:LEU337 4.0 52.4 1.0
CH2 A:TRP306 4.1 48.1 1.0
C26 B:M87800 4.1 56.3 1.0
CD1 B:LEU337 4.3 56.7 1.0
CZ3 A:TRP306 4.3 48.0 1.0
SD B:MET336 4.4 58.9 1.0
CE1 B:TYR706 4.6 51.3 1.0
CZ B:TYR706 4.7 58.8 1.0
CZ2 A:TRP306 4.8 44.7 1.0
C14 B:M87800 4.8 46.0 1.0
OH B:TYR706 4.9 64.6 1.0
CB B:MET336 4.9 43.8 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Sun Dec 13 12:00:17 2020

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