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Fluorine in PDB 3nlt: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlt was solved by F.Xue, H.Li, J.Fang, S.L.Delker, 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) 36.85 / 2.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.910, 106.905, 157.024, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 26.2

Other elements in 3nlt:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride 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 N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3nlt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3nlt

Go back to Fluorine Binding Sites List in 3nlt
Fluorine binding site 1 out of 4 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


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 N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:76.8
occ:1.00
 F7 A:3XF800 0.0 76.8 1.0
C6 A:3XF800 1.3 76.8 1.0
F8 A:3XF800 2.2 76.5 1.0
C12 A:3XF800 2.3 77.2 1.0
C5 A:3XF800 2.4 73.2 1.0
N4 A:3XF800 2.6 68.3 1.0
N11 A:3XF800 3.0 76.4 1.0
C3 A:3XF800 3.5 61.6 1.0
C13 A:3XF800 3.7 77.1 1.0
C2 A:3XF800 4.0 54.9 1.0
C16 A:3XF800 4.2 77.2 1.0
O1 A:3XF800 4.5 48.4 1.0
C14 A:3XF800 4.7 76.9 1.0

Fluorine binding site 2 out of 4 in 3nlt

Go back to Fluorine Binding Sites List in 3nlt
Fluorine binding site 2 out of 4 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


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 N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:76.5
occ:1.00
 F8 A:3XF800 0.0 76.5 1.0
C6 A:3XF800 1.3 76.8 1.0
F7 A:3XF800 2.2 76.8 1.0
C12 A:3XF800 2.3 77.2 1.0
C5 A:3XF800 2.4 73.2 1.0
C13 A:3XF800 2.8 77.1 1.0
C1 A:GOL880 3.2 56.0 1.0
N4 A:3XF800 3.5 68.3 1.0
N11 A:3XF800 3.7 76.4 1.0
O1 A:GOL880 3.8 55.5 1.0
C14 A:3XF800 3.8 76.9 1.0
C2 A:GOL880 4.3 57.4 1.0
C3 A:GOL880 4.3 57.5 1.0
C16 A:3XF800 4.7 77.2 1.0
O2 A:GOL880 4.7 57.3 1.0
C3 A:3XF800 4.7 61.6 1.0
O4 A:H4B600 4.8 37.3 1.0
C15 A:3XF800 4.9 77.4 1.0

Fluorine binding site 3 out of 4 in 3nlt

Go back to Fluorine Binding Sites List in 3nlt
Fluorine binding site 3 out of 4 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:78.6
occ:1.00
 F7 B:3XF800 0.0 78.6 1.0
C6 B:3XF800 1.3 78.7 1.0
F8 B:3XF800 2.2 78.1 1.0
C5 B:3XF800 2.3 75.4 1.0
C12 B:3XF800 2.3 81.0 1.0
N4 B:3XF800 3.1 71.9 1.0
C13 B:3XF800 3.3 82.1 1.0
N11 B:3XF800 3.5 81.9 1.0
C1 B:GOL880 3.6 56.3 1.0
O1 B:GOL880 4.0 57.5 1.0
O2 B:GOL880 4.1 56.4 1.0
C2 B:GOL880 4.3 56.4 1.0
C14 B:3XF800 4.4 83.6 1.0
CH2 B:TRP449 4.4 32.0 1.0
C3 B:GOL880 4.4 56.1 1.0
C3 B:3XF800 4.5 68.4 1.0
O4 B:H4B600 4.6 41.0 1.0
C16 B:3XF800 4.7 83.6 1.0
C15 B:3XF800 4.8 84.0 1.0
C2 B:3XF800 5.0 65.0 1.0

Fluorine binding site 4 out of 4 in 3nlt

Go back to Fluorine Binding Sites List in 3nlt
Fluorine binding site 4 out of 4 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:78.1
occ:1.00
 F8 B:3XF800 0.0 78.1 1.0
C6 B:3XF800 1.3 78.7 1.0
F7 B:3XF800 2.2 78.6 1.0
C12 B:3XF800 2.4 81.0 1.0
C5 B:3XF800 2.4 75.4 1.0
N4 B:3XF800 2.7 71.9 1.0
C13 B:3XF800 2.7 82.1 1.0
C14 B:3XF800 3.1 83.6 1.0
N11 B:3XF800 3.3 81.9 1.0
C15 B:3XF800 3.4 84.0 1.0
O2D B:HEM500 3.6 38.7 1.0
OH B:TYR477 3.6 44.2 1.0
C16 B:3XF800 3.9 83.6 1.0
CE1 B:TYR477 4.0 39.5 1.0
CH2 B:TRP449 4.0 32.0 1.0
C3 B:3XF800 4.0 68.4 1.0
CZ B:TYR477 4.2 41.6 1.0
CG1 B:VAL106 4.3 36.1 1.0
C1 B:GOL880 4.6 56.3 1.0
CZ2 B:TRP449 4.8 31.0 1.0
CGD B:HEM500 4.8 38.3 1.0
O1 B:GOL880 4.8 57.5 1.0
CZ3 B:TRP449 4.9 31.2 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Wed Jul 31 20:57:56 2024

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