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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)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)Ethyl)Quinolin- 2-Amine, PDB code: 4cdt 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) 92.65 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.370, 111.820, 165.450, 90.00, 90.00, 90.00
R / Rfree (%) 19.59 / 24.69

Other elements in 4cdt:

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

Fluorine binding site 1 out of 2 in 4cdt

Go back to Fluorine Binding Sites List in 4cdt
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)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)Ethyl)Quinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:69.1
occ:1.00
 F23 A:M48801 0.0 69.1 1.0
C23 A:M48801 1.4 76.3 1.0
C24 A:M48801 2.4 74.8 1.0
C22 A:M48801 2.4 84.1 1.0
C25 A:M48801 3.7 77.5 1.0
C21 A:M48801 3.7 82.0 1.0
CZ3 B:TRP306 3.9 52.8 1.0
CE3 B:TRP306 4.1 50.3 1.0
C26 A:M48801 4.1 81.4 1.0
O A:HOH2043 4.7 47.5 1.0
CH2 B:TRP306 4.9 54.1 1.0
C15 A:M48801 5.0 68.1 1.0

Fluorine binding site 2 out of 2 in 4cdt

Go back to Fluorine Binding Sites List in 4cdt
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl)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)Ethyl)Quinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:67.2
occ:1.00
 F23 B:M48801 0.0 67.2 1.0
C23 B:M48801 1.4 76.8 1.0
C22 B:M48801 2.4 84.5 1.0
C24 B:M48801 2.4 70.9 1.0
CZ3 A:TRP306 3.7 44.1 1.0
C21 B:M48801 3.7 80.4 1.0
C25 B:M48801 3.7 63.6 1.0
CE3 A:TRP306 3.8 41.5 1.0
C26 B:M48801 4.2 75.0 1.0
CE B:MET336 4.6 53.6 1.0
CH2 A:TRP306 4.7 45.7 1.0
CD2 A:TRP306 4.9 40.9 1.0
C15 B:M48801 4.9 68.6 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: Thu Aug 1 00:42:58 2024

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