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Fluorine in PDB 3nld: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'S)-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'S)-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'S)-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'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nld 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) 36.92 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.397, 106.885, 157.369, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 29.2

Other elements in 3nld:

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

Fluorine binding site 1 out of 2 in 3nld

Go back to Fluorine Binding Sites List in 3nld
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'S)-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'S)-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:94.4
occ:1.00
 F13 A:JSS800 0.0 94.4 1.0
C13 A:JSS800 1.4 93.0 1.0
C12 A:JSS800 2.4 91.2 1.0
C14 A:JSS800 2.4 92.2 1.0
C11 A:JSS800 3.6 88.9 1.0
C15 A:JSS800 3.7 91.2 1.0
C16 A:JSS800 4.1 90.5 1.0
CZ3 B:TRP76 4.3 60.2 1.0
O A:HOH1051 4.4 62.8 1.0
C3 A:GOL880 4.4 77.5 1.0
CE3 B:TRP76 4.7 56.9 1.0
C4 A:JSS800 4.9 85.7 1.0

Fluorine binding site 2 out of 2 in 3nld

Go back to Fluorine Binding Sites List in 3nld
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,4'S)-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'S)-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:86.7
occ:1.00
 F13 B:JSS800 0.0 86.7 1.0
C13 B:JSS800 1.3 83.6 1.0
C12 B:JSS800 2.4 80.5 1.0
C14 B:JSS800 2.4 83.0 1.0
CD1 B:LEU107 3.3 61.2 1.0
CD2 B:LEU107 3.4 61.0 1.0
CG B:LEU107 3.5 61.9 1.0
C11 B:JSS800 3.6 78.0 1.0
C15 B:JSS800 3.7 81.2 1.0
C16 B:JSS800 4.1 80.3 1.0
CH2 A:TRP76 4.2 55.0 1.0
CG1 B:VAL106 4.6 49.0 1.0
CZ3 A:TRP76 4.7 55.9 1.0
C4 B:JSS800 4.8 72.6 1.0
CE1 B:TYR477 5.0 60.8 1.0
CB B:LEU107 5.0 60.7 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: Mon Jul 14 18:04:50 2025

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