Atomistry » Fluorine » PDB 3n2m-3nly » 3nle
Atomistry »
  Fluorine »
    PDB 3n2m-3nly »
      3nle »

Fluorine in PDB 3nle: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle was solved by H.Ji, S.L.Delker, H.Li, P.Martasek, L.Roman, T.L.Poulos, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.41 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.501, 107.561, 158.315, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 20.6

Other elements in 3nle:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nle). 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nle

Go back to Fluorine Binding Sites List in 3nle
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:54.9
occ:1.00
 F13 A:JRR800 0.0 54.9 1.0
C13 A:JRR800 1.3 54.1 1.0
C12 A:JRR800 2.4 53.6 1.0
C14 A:JRR800 2.4 53.4 1.0
N A:GLY357 3.4 42.3 1.0
CD1 A:PHE355 3.6 45.5 1.0
C1C A:HEM500 3.6 41.8 1.0
C11 A:JRR800 3.6 54.5 1.0
CE1 A:PHE355 3.7 44.8 1.0
C15 A:JRR800 3.7 52.8 1.0
C A:SER356 3.7 43.2 1.0
O A:PRO336 3.8 46.1 1.0
CA A:SER356 3.8 43.1 1.0
C2C A:HEM500 3.8 40.5 1.0
CHC A:HEM500 3.9 40.4 1.0
NC A:HEM500 3.9 42.5 1.0
C3C A:HEM500 4.2 41.4 1.0
C16 A:JRR800 4.2 54.4 1.0
CA A:GLY357 4.2 43.6 1.0
O A:PHE355 4.2 43.4 1.0
C4C A:HEM500 4.2 42.1 1.0
N A:SER356 4.3 43.8 1.0
CMC A:HEM500 4.3 39.0 1.0
C4B A:HEM500 4.3 42.8 1.0
C A:PHE355 4.5 43.6 1.0
O A:SER356 4.5 42.5 1.0
FE A:HEM500 4.6 43.1 1.0
NB A:HEM500 4.6 42.5 1.0
C A:PRO336 4.7 45.7 1.0
CG A:PHE355 4.8 44.6 1.0
CG2 A:VAL338 4.8 44.2 1.0
C4 A:JRR800 4.8 54.9 1.0

Fluorine binding site 2 out of 2 in 3nle

Go back to Fluorine Binding Sites List in 3nle
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:57.6
occ:1.00
 F13 B:JRR800 0.0 57.6 1.0
C13 B:JRR800 1.3 55.9 1.0
C12 B:JRR800 2.4 54.7 1.0
C14 B:JRR800 2.4 53.5 1.0
N B:GLY357 3.3 46.1 1.0
C1C B:HEM500 3.5 43.7 1.0
C11 B:JRR800 3.6 53.9 1.0
C15 B:JRR800 3.6 52.3 1.0
CD1 B:PHE355 3.7 45.4 1.0
C B:SER356 3.7 45.9 1.0
CHC B:HEM500 3.7 44.6 1.0
C2C B:HEM500 3.8 42.7 1.0
CE1 B:PHE355 3.8 44.9 1.0
NC B:HEM500 3.8 43.7 1.0
CA B:SER356 3.8 45.8 1.0
O B:PRO336 3.9 47.1 1.0
CA B:GLY357 4.0 45.9 1.0
C16 B:JRR800 4.1 52.9 1.0
C4B B:HEM500 4.2 43.7 1.0
C4C B:HEM500 4.2 41.9 1.0
C3C B:HEM500 4.2 42.3 1.0
CMC B:HEM500 4.3 39.9 1.0
N B:SER356 4.4 45.6 1.0
O B:PHE355 4.4 45.0 1.0
NB B:HEM500 4.4 43.6 1.0
FE B:HEM500 4.5 44.2 1.0
O B:SER356 4.5 45.6 1.0
C B:PHE355 4.6 45.4 1.0
C B:PRO336 4.8 46.7 1.0
C4 B:JRR800 4.9 55.2 1.0
CG B:PRO336 4.9 46.7 1.0
CG B:PHE355 5.0 45.7 1.0
C B:GLY357 5.0 46.2 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Wed Jul 31 20:55:28 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy