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Fluorine in PDB 3ufq: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufq 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) 38.00 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.144, 110.969, 164.517, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.1

Other elements in 3ufq:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3ufq). 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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3ufq

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

b:96.7
occ:1.00
 F23 A:HW5800 0.0 96.7 1.0
C23 A:HW5800 1.4 96.5 1.0
C24 A:HW5800 2.4 96.3 1.0
C22 A:HW5800 2.4 94.9 1.0
CZ3 B:TRP306 3.2 48.3 1.0
C25 A:HW5800 3.7 96.0 1.0
C21 A:HW5800 3.7 93.0 1.0
CH2 B:TRP306 3.9 48.5 1.0
CE3 B:TRP306 4.0 47.2 1.0
C26 A:HW5800 4.2 94.2 1.0
C14 A:HW5800 4.9 89.4 1.0

Fluorine binding site 2 out of 2 in 3ufq

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

b:90.0
occ:1.00
 F23 B:HW5800 0.0 90.0 1.0
C23 B:HW5800 1.3 90.3 1.0
C22 B:HW5800 2.4 89.9 1.0
C24 B:HW5800 2.4 90.9 1.0
C21 B:HW5800 3.6 88.5 1.0
C25 B:HW5800 3.7 90.3 1.0
CE3 A:TRP306 4.0 49.5 1.0
C26 B:HW5800 4.2 89.6 1.0
CZ3 A:TRP306 4.2 50.4 1.0
C14 B:HW5800 4.8 84.8 1.0
O B:HOH145 4.9 29.9 1.0

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 23:02:02 2024

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