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Fluorine in PDB 3nnz: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine, PDB code: 3nnz 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) 38.64 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.046, 110.976, 164.527, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 3nnz:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine (pdb code 3nnz). 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 Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine, PDB code: 3nnz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nnz

Go back to Fluorine Binding Sites List in 3nnz
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:60.1
occ:1.00
 F13 A:59W800 0.0 60.1 1.0
C13 A:59W800 1.3 57.6 1.0
C12 A:59W800 2.3 54.7 1.0
C14 A:59W800 2.4 57.7 1.0
CD2 A:LEU337 3.1 48.2 1.0
CB A:MET336 3.2 40.7 1.0
O A:MET336 3.2 39.6 1.0
C A:MET336 3.5 40.7 1.0
CG A:LEU337 3.6 48.0 1.0
C11 A:59W800 3.6 54.3 1.0
C15 A:59W800 3.7 58.0 1.0
CA A:MET336 3.8 39.7 1.0
CE A:MET336 3.8 41.7 1.0
OH A:TYR706 4.0 45.3 1.0
NH1 A:ARG414 4.0 29.1 1.0
CZ A:TYR706 4.0 44.6 1.0
C16 A:59W800 4.1 56.9 1.0
CE1 A:TYR706 4.2 45.9 1.0
CG A:MET336 4.2 42.3 1.0
N A:LEU337 4.2 44.2 1.0
SD A:MET336 4.3 46.1 1.0
CZ2 A:TRP678 4.5 35.5 1.0
CD1 A:LEU337 4.5 52.2 1.0
CE2 A:TYR706 4.6 45.6 1.0
CB A:LEU337 4.7 48.7 1.0
CA A:LEU337 4.8 47.0 1.0
C4 A:59W800 4.8 51.6 1.0
CD1 A:TYR706 4.9 46.8 1.0
CH2 A:TRP678 4.9 36.5 1.0

Fluorine binding site 2 out of 2 in 3nnz

Go back to Fluorine Binding Sites List in 3nnz
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Complexed with 6-(((3S,4S)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:55.6
occ:1.00
 F13 B:59W800 0.0 55.6 1.0
C13 B:59W800 1.4 53.4 1.0
C12 B:59W800 2.4 51.6 1.0
C14 B:59W800 2.4 53.3 1.0
O B:MET336 3.1 36.6 1.0
CD2 B:LEU337 3.1 47.6 1.0
CG B:LEU337 3.3 46.2 1.0
C B:MET336 3.4 38.6 1.0
CB B:MET336 3.4 37.8 1.0
C11 B:59W800 3.6 51.1 1.0
C15 B:59W800 3.7 54.3 1.0
CZ B:TYR706 3.8 41.1 1.0
CA B:MET336 3.8 37.0 1.0
NH1 B:ARG414 3.9 29.2 1.0
CE1 B:TYR706 3.9 43.0 1.0
OH B:TYR706 3.9 44.6 1.0
N B:LEU337 4.0 41.3 1.0
CE B:MET336 4.0 41.2 1.0
C16 B:59W800 4.1 52.5 1.0
CD1 B:LEU337 4.2 48.7 1.0
CE2 B:TYR706 4.3 38.4 1.0
CA B:LEU337 4.5 44.9 1.0
CB B:LEU337 4.5 44.9 1.0
CD1 B:TYR706 4.5 39.5 1.0
CG B:MET336 4.5 40.0 1.0
CZ2 B:TRP678 4.6 33.2 1.0
SD B:MET336 4.7 46.4 1.0
C4 B:59W800 4.8 50.2 1.0
CD2 B:TYR706 4.8 35.6 1.0
CG B:TYR706 4.9 35.3 1.0
CZ B:ARG414 4.9 31.2 1.0
CH2 B:TRP678 5.0 33.7 1.0

Reference:

F.Xue, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Peripheral But Crucial: A Hydrophobic Pocket (Tyr(706), Leu(337), and Met(336)) For Potent and Selective Inhibition of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 20 6258 2010.
ISSN: ISSN 0960-894X
PubMed: 20833542
DOI: 10.1016/J.BMCL.2010.08.096
Page generated: Wed Jul 31 21:01:49 2024

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