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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-Fluorobenzylamino)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-(2-(3-Fluorobenzylamino)Ethyl)Quinolin-2-Amine, PDB code: 4can 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) 39.12 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.924, 111.347, 164.657, 90.00, 90.00, 90.00
R / Rfree (%) 19.616 / 23.932

Other elements in 4can:

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

Fluorine binding site 1 out of 2 in 4can

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

b:80.6
occ:1.00
 F27 A:M7K800 0.0 80.6 1.0
C23 A:M7K800 1.3 82.5 1.0
C24 A:M7K800 2.4 82.4 1.0
C22 A:M7K800 2.4 82.1 1.0
C25 A:M7K800 3.6 80.1 1.0
C21 A:M7K800 3.7 80.5 1.0
C26 A:M7K800 4.1 80.7 1.0
CD2 A:LEU337 4.2 64.1 1.0
CE1 A:TYR706 4.3 69.9 1.0
CG A:MET336 4.5 68.6 1.0
CZ A:TYR706 4.7 71.6 1.0
OH A:TYR706 4.8 75.6 1.0
CD1 A:TYR706 4.8 67.2 1.0
C14 A:M7K800 4.9 71.6 1.0

Fluorine binding site 2 out of 2 in 4can

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

b:94.9
occ:1.00
 F27 B:M7K800 0.0 94.9 1.0
C23 B:M7K800 1.3 0.7 1.0
C24 B:M7K800 2.4 0.2 1.0
C22 B:M7K800 2.4 0.0 1.0
OH B:TYR706 3.1 65.5 1.0
C25 B:M7K800 3.7 0.4 1.0
C21 B:M7K800 3.7 0.3 1.0
CZ B:TYR706 3.8 59.5 1.0
SD B:MET336 3.8 71.6 1.0
CG B:MET336 3.9 60.7 1.0
CE2 B:TYR706 4.1 60.1 1.0
C26 B:M7K800 4.1 99.1 1.0
CH2 B:TRP678 4.5 37.9 1.0
CE1 B:TYR706 4.7 54.4 1.0
CE B:MET336 4.7 62.7 1.0
CZ2 B:TRP678 4.8 37.6 1.0
O1D B:HEM750 4.8 43.2 1.0
C14 B:M7K800 4.9 87.7 1.0
CD2 B:LEU337 5.0 59.0 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 00:40:41 2024

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