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Fluorine in PDB 4jsm: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsm 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) 38.13 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.281, 106.445, 157.066, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.4

Other elements in 4jsm:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4jsm). 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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4jsm

Go back to Fluorine Binding Sites List in 4jsm
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:75.2
occ:1.00
 F23 A:QJ7503 0.0 75.2 1.0
C23 A:QJ7503 1.4 73.3 1.0
C22 A:QJ7503 2.4 70.9 1.0
C24 A:QJ7503 2.4 72.9 1.0
CB A:TYR477 3.6 39.0 1.0
C21 A:QJ7503 3.7 68.3 1.0
C25 A:QJ7503 3.7 72.0 1.0
CG A:TYR477 3.7 38.8 1.0
CD2 A:TYR477 4.0 38.1 1.0
CD1 A:LEU107 4.1 56.5 1.0
CD2 A:LEU107 4.2 58.5 1.0
C26 A:QJ7503 4.2 68.8 1.0
CD1 A:TYR477 4.2 38.5 1.0
CG A:LEU107 4.4 57.3 1.0
CB A:LEU107 4.5 54.3 1.0
CE2 A:TYR477 4.8 39.0 1.0
C20 A:QJ7503 4.9 65.2 1.0
CA A:TYR477 4.9 39.4 1.0
CE1 A:TYR477 4.9 37.9 1.0

Fluorine binding site 2 out of 2 in 4jsm

Go back to Fluorine Binding Sites List in 4jsm
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F505

b:81.8
occ:1.00
 F23 B:QJ7505 0.0 81.8 1.0
C23 B:QJ7505 1.4 79.8 1.0
C22 B:QJ7505 2.4 77.9 1.0
C24 B:QJ7505 2.4 79.8 1.0
C21 B:QJ7505 3.7 75.5 1.0
C25 B:QJ7505 3.7 78.9 1.0
CZ3 A:TRP76 3.9 34.1 1.0
C26 B:QJ7505 4.2 76.8 1.0
CH2 A:TRP76 4.5 36.5 1.0
C20 B:QJ7505 4.9 72.4 1.0
CE3 A:TRP76 4.9 36.2 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Thu Aug 1 02:58:35 2024

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