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Fluorine in PDB 3nlg: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,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'S,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'S,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'S,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlg 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) 44.18 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.919, 106.894, 157.047, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 23.1

Other elements in 3nlg:

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

Fluorine binding site 1 out of 2 in 3nlg

Go back to Fluorine Binding Sites List in 3nlg
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,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'S,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:54.2
occ:1.00
 F13 A:JSR800 0.0 54.2 1.0
C13 A:JSR800 1.3 52.8 1.0
C12 A:JSR800 2.4 52.7 1.0
C14 A:JSR800 2.4 52.5 1.0
C15 A:JSR800 3.6 52.6 1.0
C11 A:JSR800 3.7 51.5 1.0
CZ3 B:TRP76 3.7 27.1 1.0
O A:HOH1089 3.9 28.4 1.0
C16 A:JSR800 4.1 51.9 1.0
C3 A:GOL880 4.2 34.7 1.0
CE3 B:TRP76 4.4 26.9 1.0
CH2 B:TRP76 4.6 25.0 1.0
O A:HOH1173 4.7 33.5 1.0
O3 A:GOL880 4.8 34.3 1.0
C4 A:JSR800 4.9 49.1 1.0
O A:HOH1126 5.0 23.5 1.0
C2 A:GOL880 5.0 33.7 1.0

Fluorine binding site 2 out of 2 in 3nlg

Go back to Fluorine Binding Sites List in 3nlg
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,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'S,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:59.1
occ:1.00
 F13 B:JSR800 0.0 59.1 1.0
C13 B:JSR800 1.4 57.3 1.0
C14 B:JSR800 2.4 56.1 1.0
C12 B:JSR800 2.4 56.8 1.0
CZ3 A:TRP76 3.4 32.9 1.0
C15 B:JSR800 3.6 55.9 1.0
C11 B:JSR800 3.7 55.0 1.0
CH2 A:TRP76 3.9 31.1 1.0
C16 B:JSR800 4.1 55.9 1.0
CE3 A:TRP76 4.4 31.5 1.0
C3 B:GOL880 4.7 35.5 1.0
O B:HOH1158 4.8 29.9 1.0
C4 B:JSR800 4.9 53.4 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 20:55:56 2024

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