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

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

All present enzymatic activity of Structure of Bovine Endothelial 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine, PDB code: 4car 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) 48.33 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.760, 106.299, 156.676, 90.00, 90.00, 90.00
R / Rfree (%) 15.403 / 19.779

Other elements in 4car:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine (pdb code 4car). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine, PDB code: 4car:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4car

Go back to Fluorine Binding Sites List in 4car
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:69.5
occ:1.00
 F23 A:M87800 0.0 69.5 1.0
C23 A:M87800 1.3 65.2 1.0
C22 A:M87800 2.2 60.1 1.0
C24 A:M87800 2.4 69.4 1.0
CD2 A:LEU107 3.3 58.9 1.0
C21 A:M87800 3.5 64.6 1.0
C25 A:M87800 3.6 74.5 1.0
CG A:LEU107 3.8 57.4 1.0
CG1 A:VAL106 3.8 40.9 1.0
C26 A:M87800 4.1 72.6 1.0
CD1 A:LEU107 4.1 58.5 1.0
CE1 A:TYR477 4.2 39.5 1.0
CZ A:TYR477 4.2 47.8 1.0
O A:HOH2145 4.4 50.8 1.0
OH A:TYR477 4.4 51.2 1.0
CH2 B:TRP76 4.5 36.2 1.0
C14 A:M87800 4.6 49.6 1.0
CD1 A:TYR477 4.7 36.8 1.0
CZ3 B:TRP76 4.7 37.8 1.0
CE2 A:TYR477 4.8 50.8 1.0
O A:HOH2144 5.0 49.1 1.0

Fluorine binding site 2 out of 2 in 4car

Go back to Fluorine Binding Sites List in 4car
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:71.3
occ:1.00
 F23 B:M87800 0.0 71.3 1.0
C23 B:M87800 1.3 46.7 1.0
C22 B:M87800 2.3 47.8 1.0
C24 B:M87800 2.4 58.7 1.0
CD2 B:LEU107 3.1 42.6 1.0
CG1 B:VAL106 3.4 40.6 1.0
C21 B:M87800 3.5 54.9 1.0
C25 B:M87800 3.6 71.1 1.0
CG B:LEU107 3.7 40.8 1.0
CH2 A:TRP76 4.0 36.9 1.0
CD1 B:LEU107 4.1 45.0 1.0
C26 B:M87800 4.1 70.1 1.0
CE1 B:TYR477 4.3 37.7 1.0
CZ B:TYR477 4.4 48.1 1.0
CZ3 A:TRP76 4.4 35.3 1.0
OH B:TYR477 4.6 53.8 1.0
CD1 B:TYR477 4.8 39.0 1.0
C14 B:M87800 4.8 43.4 1.0
CZ2 A:TRP76 4.8 36.1 1.0
CB B:VAL106 4.8 38.1 1.0
C3 B:GOL880 4.9 57.5 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 00:41:32 2024

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