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Fluorine in PDB 4d7o: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine, PDB code: 4d7o 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) 92.07 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.770, 110.600, 165.162, 90.00, 90.00, 90.00
R / Rfree (%) 17.942 / 20.921

Other elements in 4d7o:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-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 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine (pdb code 4d7o). 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 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine, PDB code: 4d7o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d7o

Go back to Fluorine Binding Sites List in 4d7o
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:50.9
occ:1.00
 F25 A:0GD800 0.0 50.9 1.0
C21 A:0GD800 1.4 44.5 1.0
C20 A:0GD800 2.3 42.4 1.0
C22 A:0GD800 2.4 43.4 1.0
CD2 A:LEU337 3.1 39.6 1.0
CB A:MET336 3.3 35.6 1.0
C19 A:0GD800 3.6 40.0 1.0
CE A:MET336 3.6 39.2 1.0
C23 A:0GD800 3.7 42.7 1.0
O A:MET336 3.7 33.0 1.0
CG A:LEU337 3.7 39.3 1.0
OH A:TYR706 3.8 33.1 1.0
C A:MET336 3.8 34.7 1.0
CZ A:TYR706 4.0 32.7 1.0
SD A:MET336 4.0 45.6 1.0
CA A:MET336 4.1 33.7 1.0
CE2 A:TYR706 4.1 34.1 1.0
C24 A:0GD800 4.1 42.0 1.0
CG A:MET336 4.3 39.3 1.0
NH1 A:ARG414 4.4 25.6 1.0
N A:LEU337 4.5 35.9 1.0
CZ2 A:TRP678 4.5 29.0 1.0
CD1 A:LEU337 4.6 42.3 1.0
CE1 A:TYR706 4.7 32.2 1.0
C18 A:0GD800 4.8 36.7 1.0
CD2 A:TYR706 4.9 35.5 1.0
CB A:LEU337 4.9 40.9 1.0
CH2 B:TRP306 4.9 34.6 1.0
CZ2 B:TRP306 4.9 32.5 1.0
CA A:LEU337 5.0 41.1 1.0

Fluorine binding site 2 out of 2 in 4d7o

Go back to Fluorine Binding Sites List in 4d7o
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:43.2
occ:1.00
 F25 B:0GD800 0.0 43.2 1.0
C21 B:0GD800 1.3 37.9 1.0
C20 B:0GD800 2.3 35.0 1.0
C22 B:0GD800 2.4 37.2 1.0
CD2 B:LEU337 3.1 39.7 1.0
CB B:MET336 3.5 31.4 1.0
C19 B:0GD800 3.6 33.7 1.0
O B:MET336 3.6 28.6 1.0
C23 B:0GD800 3.6 36.5 1.0
OH B:TYR706 3.7 29.6 1.0
CG B:LEU337 3.7 38.7 1.0
CZ B:TYR706 3.7 30.3 1.0
CE B:MET336 3.8 35.7 1.0
C B:MET336 3.8 31.4 1.0
CE2 B:TYR706 3.8 31.6 1.0
C24 B:0GD800 4.1 35.5 1.0
CA B:MET336 4.1 29.6 1.0
NH1 B:ARG414 4.2 24.8 1.0
SD B:MET336 4.3 42.9 1.0
CE1 B:TYR706 4.4 28.1 1.0
CG B:MET336 4.5 35.9 1.0
N B:LEU337 4.5 32.9 1.0
CD1 B:LEU337 4.6 40.6 1.0
CD2 B:TYR706 4.6 30.7 1.0
CZ2 B:TRP678 4.6 25.7 1.0
C18 B:0GD800 4.8 32.6 1.0
CB B:LEU337 4.8 38.9 1.0
CA B:LEU337 5.0 40.8 1.0

Reference:

J.K.Holden, S.Kang, F.C.Beasley, M.A.Cinelli, H.Li, S.G.Roy, D.Dejam, A.L.Edinger, V.Nizet, R.B.Silverman, T.L.Poulos. Nitric Oxide Synthase As A Target For Methicillin-Resistant Staphylococcus Aureus Chem.Biol. V. 22 785 2015.
ISSN: ISSN 1074-5521
PubMed: 26091171
DOI: 10.1016/J.CHEMBIOL.2015.05.013
Page generated: Thu Aug 1 00:53:04 2024

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