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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)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-(2-(3-(3-Fluorophenyl(Propylamino)Methyl) )Quinolin-2-Amine, PDB code: 4cap 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) 92.19 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.769, 110.827, 165.206, 90.00, 90.00, 90.00
R / Rfree (%) 18.466 / 23.486

Other elements in 4cap:

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

Fluorine binding site 1 out of 2 in 4cap

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

b:77.3
occ:1.00
 F25 A:ML6800 0.0 77.3 1.0
C25 A:ML6800 1.3 70.8 1.0
C26 A:ML6800 2.3 70.2 1.0
C24 A:ML6800 2.4 64.7 1.0
O A:MET336 3.3 60.1 1.0
CD2 A:LEU337 3.3 62.7 1.0
CB A:MET336 3.5 57.2 1.0
CE A:MET336 3.5 59.0 1.0
C21 A:ML6800 3.6 64.3 1.0
C23 A:ML6800 3.7 67.0 1.0
OH A:TYR706 3.7 73.6 1.0
C A:MET336 3.7 54.5 1.0
CZ A:TYR706 3.8 68.0 1.0
CG A:LEU337 3.9 59.4 1.0
CA A:MET336 4.1 54.1 1.0
NH1 A:ARG414 4.1 43.5 1.0
CE2 A:TYR706 4.1 68.4 1.0
C22 A:ML6800 4.1 71.2 1.0
CZ2 A:TRP678 4.2 38.8 1.0
CE1 A:TYR706 4.2 58.0 1.0
SD A:MET336 4.3 66.4 1.0
CG A:MET336 4.4 66.2 1.0
CH2 A:TRP678 4.5 44.7 1.0
N A:LEU337 4.6 58.4 1.0
CD1 A:LEU337 4.7 61.4 1.0
CD2 A:TYR706 4.8 68.9 1.0
CD1 A:TYR706 4.9 60.0 1.0
C15 A:ML6800 4.9 63.9 1.0
CB A:LEU337 5.0 60.4 1.0

Fluorine binding site 2 out of 2 in 4cap

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

b:71.9
occ:1.00
 F25 B:ML6800 0.0 71.9 1.0
C25 B:ML6800 1.4 70.3 1.0
C26 B:ML6800 2.4 63.7 1.0
C24 B:ML6800 2.4 65.0 1.0
CD2 B:LEU337 3.2 61.5 1.0
CG B:MET336 3.3 66.9 1.0
OH B:TYR706 3.5 63.9 1.0
CZ B:TYR706 3.5 61.5 1.0
C21 B:ML6800 3.6 62.7 1.0
C23 B:ML6800 3.7 71.3 1.0
CE2 B:TYR706 3.8 67.2 1.0
O B:MET336 3.8 46.5 1.0
NH1 B:ARG414 3.9 38.3 1.0
CE1 B:TYR706 3.9 51.8 1.0
C22 B:ML6800 4.1 64.8 1.0
C B:MET336 4.2 50.9 1.0
CG B:LEU337 4.2 56.9 1.0
SD B:MET336 4.3 70.3 1.0
CZ2 B:TRP678 4.3 41.0 1.0
CB B:MET336 4.4 49.9 1.0
CH2 B:TRP678 4.5 41.5 1.0
CD2 B:TYR706 4.5 59.5 1.0
CD1 B:TYR706 4.6 46.3 1.0
CA B:MET336 4.7 51.4 1.0
CG B:TYR706 4.8 47.9 1.0
N B:LEU337 4.8 51.6 1.0
C14 B:ML6800 4.9 48.2 1.0
C15 B:ML6800 4.9 61.3 1.0
O1D B:HEM750 4.9 59.1 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 00:41:27 2024

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