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Fluorine in PDB 3ufo: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine, PDB code: 3ufo 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) 38.69 / 2.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.187, 111.578, 165.011, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 25.4

Other elements in 3ufo:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine (pdb code 3ufo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine, PDB code: 3ufo:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3ufo

Go back to Fluorine Binding Sites List in 3ufo
Fluorine binding site 1 out of 3 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)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 Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:66.5
occ:1.00
 F23 A:HW4800 0.0 66.5 1.0
C23 A:HW4800 1.4 66.2 1.0
C24 A:HW4800 2.4 65.9 1.0
C22 A:HW4800 2.4 64.1 1.0
CZ3 B:TRP306 3.6 66.2 1.0
C25 A:HW4800 3.7 65.5 1.0
C21 A:HW4800 3.7 62.6 1.0
C26 A:HW4800 4.1 63.8 1.0
CH2 B:TRP306 4.2 65.2 1.0
CE3 B:TRP306 4.5 63.6 1.0
C14 A:HW4800 4.9 59.7 1.0

Fluorine binding site 2 out of 3 in 3ufo

Go back to Fluorine Binding Sites List in 3ufo
Fluorine binding site 2 out of 3 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)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 Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:73.4
occ:0.50
 F23 B:HW4800 0.0 73.4 0.5
C23 B:HW4800 1.3 71.2 0.5
C24 B:HW4800 2.4 70.4 0.5
C22 B:HW4800 2.4 70.8 0.5
C25 B:HW4800 3.6 68.8 0.5
C21 B:HW4800 3.6 69.2 0.5
C26 B:HW4800 4.1 68.6 0.5
OD2 B:ASP709 4.3 65.2 1.0
OD1 B:ASP709 4.6 60.9 1.0
CG B:ASP709 4.9 57.2 1.0
CB B:SER477 4.9 39.6 1.0
C14 B:HW4800 4.9 68.5 0.5
O B:HOH38 5.0 12.1 1.0

Fluorine binding site 3 out of 3 in 3ufo

Go back to Fluorine Binding Sites List in 3ufo
Fluorine binding site 3 out of 3 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)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 3 of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:75.4
occ:0.50
 F23 B:HW4800 0.0 75.4 0.5
CZ B:TYR706 1.2 54.8 0.5
OH B:TYR706 1.3 57.3 0.5
C23 B:HW4800 1.4 74.7 0.5
CE2 B:TYR706 1.7 55.6 0.5
CE1 B:TYR706 2.2 54.7 0.5
C24 B:HW4800 2.4 75.3 0.5
C22 B:HW4800 2.4 73.7 0.5
CD2 B:TYR706 2.8 53.0 0.5
CD1 B:TYR706 3.2 53.0 0.5
O2D B:HEM750 3.3 53.9 1.0
CG B:TYR706 3.4 49.8 0.5
O1D B:HEM750 3.6 53.5 1.0
C25 B:HW4800 3.7 75.2 0.5
C21 B:HW4800 3.7 73.7 0.5
CGD B:HEM750 3.9 52.4 1.0
NH1 B:ARG414 3.9 37.1 1.0
C26 B:HW4800 4.1 74.3 0.5
CD1 B:TYR706 4.4 53.6 0.5
O B:MET336 4.5 56.4 1.0
CH2 B:TRP678 4.7 41.4 1.0
CB B:TYR706 4.7 46.7 0.5
CG B:MET336 4.8 59.9 1.0
CG B:TYR706 4.8 50.9 0.5
CB B:TYR706 4.8 46.9 0.5
CZ2 B:TRP678 4.9 41.2 1.0
C13 B:HW4800 4.9 70.1 0.5
C14 B:HW4800 4.9 72.7 0.5

Reference:

H.Huang, H.Ji, H.Li, Q.Jing, K.J.Labby, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Selective Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Binding Mode Insights From Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 134 11559 2012.
ISSN: ISSN 0002-7863
PubMed: 22731813
DOI: 10.1021/JA302269R
Page generated: Wed Jul 31 23:01:22 2024

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