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Fluorine in PDB 3nlu: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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'R,4'R)-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'R,4'R)-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'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlu 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) 37.39 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.976, 107.015, 156.845, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 25.4

Other elements in 3nlu:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3nlu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3nlu

Go back to Fluorine Binding Sites List in 3nlu
Fluorine binding site 1 out of 6 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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'R,4'R)-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:56.9
occ:1.00
 F5 A:3XB800 0.0 56.9 1.0
C4 A:3XB800 1.3 54.2 1.0
F6 A:3XB800 2.1 55.4 1.0
C11 A:3XB800 2.3 51.0 1.0
C3 A:3XB800 2.4 54.1 1.0
C2 A:3XB800 2.7 55.5 1.0
C12 A:3XB800 2.8 47.7 1.0
N2 A:3XB800 2.9 54.4 1.0
C16 A:3XB800 3.5 49.2 1.0
CG2 A:VAL338 3.6 18.9 1.0
CB A:PRO336 3.9 18.7 1.0
CD A:GLN249 4.1 26.6 1.0
C1 A:3XB800 4.1 56.6 1.0
NE2 A:GLN249 4.1 28.9 1.0
OE2 A:GLU363 4.1 13.1 0.5
C13 A:3XB800 4.1 46.3 1.0
OE1 A:GLN249 4.3 25.4 1.0
C A:PRO336 4.4 19.4 1.0
CA A:PRO336 4.5 19.3 1.0
OE1 A:GLU363 4.5 15.3 0.5
O A:HOH1046 4.5 10.6 1.0
CG A:GLN249 4.5 24.5 1.0
C15 A:3XB800 4.6 48.4 1.0
O A:PRO336 4.7 19.2 1.0
OE1 A:GLU363 4.7 10.0 0.5
CD A:GLU363 4.7 16.1 0.5
N A:ALA337 4.7 20.2 1.0
N A:VAL338 4.8 20.7 1.0
C14 A:3XB800 4.9 47.3 1.0
CB A:VAL338 4.9 19.7 1.0
CE1 A:TYR359 5.0 23.7 1.0
F13 A:3XB800 5.0 44.1 1.0

Fluorine binding site 2 out of 6 in 3nlu

Go back to Fluorine Binding Sites List in 3nlu
Fluorine binding site 2 out of 6 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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'R,4'R)-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:55.4
occ:1.00
 F6 A:3XB800 0.0 55.4 1.0
C4 A:3XB800 1.3 54.2 1.0
F5 A:3XB800 2.1 56.9 1.0
C11 A:3XB800 2.4 51.0 1.0
C3 A:3XB800 2.4 54.1 1.0
OE1 A:GLU363 2.5 15.3 0.5
OE2 A:GLU363 2.6 13.1 0.5
C16 A:3XB800 2.7 49.2 1.0
OE1 A:GLU363 2.8 10.0 0.5
CD A:GLU363 2.8 16.1 0.5
N2 A:3XB800 2.8 54.4 1.0
C2 A:3XB800 3.3 55.5 1.0
C12 A:3XB800 3.6 47.7 1.0
CE1 A:TYR359 3.7 23.7 1.0
CD A:GLU363 3.8 12.5 0.5
O A:HOH1046 3.9 10.6 1.0
C15 A:3XB800 4.1 48.4 1.0
CB A:PRO336 4.1 18.7 1.0
CD1 A:TYR359 4.2 22.3 1.0
CG A:GLU363 4.2 17.5 0.5
C1 A:3XB800 4.3 56.6 1.0
OE2 A:GLU363 4.3 8.5 0.5
CZ A:TYR359 4.5 25.3 1.0
OH A:TYR359 4.7 28.9 1.0
C13 A:3XB800 4.7 46.3 1.0
CB A:GLU363 4.7 16.9 0.5
CG A:GLU363 4.8 14.9 0.5
CB A:GLU363 4.8 17.4 0.5
CBA A:HEM500 4.9 31.6 1.0
C14 A:3XB800 4.9 47.3 1.0
O2A A:HEM500 4.9 32.9 1.0
NE2 A:GLN249 5.0 28.9 1.0

Fluorine binding site 3 out of 6 in 3nlu

Go back to Fluorine Binding Sites List in 3nlu
Fluorine binding site 3 out of 6 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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'R,4'R)-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:44.1
occ:1.00
 F13 A:3XB800 0.0 44.1 1.0
C13 A:3XB800 1.3 46.3 1.0
C14 A:3XB800 2.3 47.3 1.0
C12 A:3XB800 2.4 47.7 1.0
N A:GLY357 3.5 22.6 1.0
C1C A:HEM500 3.5 20.0 1.0
CE1 A:PHE355 3.5 20.9 1.0
CD1 A:PHE355 3.5 21.4 1.0
C15 A:3XB800 3.6 48.4 1.0
C11 A:3XB800 3.6 51.0 1.0
NC A:HEM500 3.8 21.1 1.0
C2C A:HEM500 3.8 19.4 1.0
O A:PRO336 3.8 19.2 1.0
CHC A:HEM500 3.8 21.2 1.0
C A:SER356 3.8 22.7 1.0
CA A:SER356 3.8 22.2 1.0
C4C A:HEM500 4.1 20.3 1.0
C3C A:HEM500 4.1 20.1 1.0
C16 A:3XB800 4.1 49.2 1.0
C4B A:HEM500 4.2 22.3 1.0
CA A:GLY357 4.2 22.9 1.0
FE A:HEM500 4.3 22.3 1.0
N A:SER356 4.3 21.5 1.0
O A:PHE355 4.4 20.7 1.0
NB A:HEM500 4.4 20.6 1.0
CMC A:HEM500 4.4 15.8 1.0
C A:PHE355 4.6 20.9 1.0
O A:SER356 4.7 23.3 1.0
C A:PRO336 4.8 19.4 1.0
CZ A:PHE355 4.8 18.1 1.0
CG A:PHE355 4.8 19.7 1.0
C4 A:3XB800 4.9 54.2 1.0
CHD A:HEM500 4.9 19.8 1.0
ND A:HEM500 4.9 20.8 1.0
CG A:PRO336 4.9 16.9 1.0
F5 A:3XB800 5.0 56.9 1.0

Fluorine binding site 4 out of 6 in 3nlu

Go back to Fluorine Binding Sites List in 3nlu
Fluorine binding site 4 out of 6 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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'R,4'R)-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:57.5
occ:1.00
 F5 B:3XB800 0.0 57.5 1.0
C4 B:3XB800 1.3 52.7 1.0
F6 B:3XB800 2.1 55.5 1.0
C3 B:3XB800 2.3 52.5 1.0
C11 B:3XB800 2.3 49.3 1.0
N2 B:3XB800 2.7 50.7 1.0
C12 B:3XB800 2.7 46.6 1.0
C2 B:3XB800 2.7 49.5 1.0
CG2 B:VAL338 3.2 20.4 1.0
C16 B:3XB800 3.5 47.3 1.0
C1 B:3XB800 3.7 51.8 1.0
C13 B:3XB800 4.0 44.4 1.0
OE1 B:GLU363 4.3 20.4 0.5
CB B:PRO336 4.4 20.3 1.0
O1 B:3XB800 4.5 52.8 1.0
OE2 B:GLU363 4.5 21.4 0.5
CD B:GLN249 4.6 23.9 1.0
CB B:VAL338 4.6 20.5 1.0
C15 B:3XB800 4.6 44.8 1.0
OE1 B:GLN249 4.7 23.6 1.0
OE1 B:GLU363 4.7 15.9 0.5
NE2 B:GLN249 4.8 22.5 1.0
F13 B:3XB800 4.8 45.0 1.0
C14 B:3XB800 4.8 43.9 1.0
CD B:GLU363 4.8 21.0 0.5
C B:PRO336 4.9 20.8 1.0
O B:HOH1006 4.9 4.2 1.0
CG B:GLN249 5.0 23.9 1.0
CA B:PRO336 5.0 21.4 1.0

Fluorine binding site 5 out of 6 in 3nlu

Go back to Fluorine Binding Sites List in 3nlu
Fluorine binding site 5 out of 6 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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 5 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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:55.5
occ:1.00
 F6 B:3XB800 0.0 55.5 1.0
C4 B:3XB800 1.3 52.7 1.0
F5 B:3XB800 2.1 57.5 1.0
OE1 B:GLU363 2.3 20.4 0.5
C3 B:3XB800 2.3 52.5 1.0
C11 B:3XB800 2.3 49.3 1.0
C2 B:3XB800 2.4 49.5 1.0
OE2 B:GLU363 2.7 21.4 0.5
N2 B:3XB800 2.7 50.7 1.0
CD B:GLU363 2.8 21.0 0.5
C16 B:3XB800 2.8 47.3 1.0
OE1 B:GLU363 3.0 15.9 0.5
C12 B:3XB800 3.5 46.6 1.0
C1 B:3XB800 3.8 51.8 1.0
CD B:GLU363 3.8 17.6 0.5
O B:HOH1006 3.9 4.2 1.0
C15 B:3XB800 4.2 44.8 1.0
CE1 B:TYR359 4.2 27.1 1.0
CBA B:HEM500 4.2 29.8 1.0
CG B:GLU363 4.2 21.0 0.5
CB B:PRO336 4.4 20.3 1.0
CG B:GLU363 4.5 18.2 0.5
O2A B:HEM500 4.6 31.9 1.0
OE2 B:GLU363 4.6 17.6 0.5
C13 B:3XB800 4.6 44.4 1.0
CGA B:HEM500 4.7 31.9 1.0
O1 B:3XB800 4.7 52.8 1.0
CD1 B:TYR359 4.7 25.1 1.0
C14 B:3XB800 4.9 43.9 1.0
CZ B:TYR359 5.0 27.4 1.0

Fluorine binding site 6 out of 6 in 3nlu

Go back to Fluorine Binding Sites List in 3nlu
Fluorine binding site 6 out of 6 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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 6 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-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:45.0
occ:1.00
 F13 B:3XB800 0.0 45.0 1.0
C13 B:3XB800 1.3 44.4 1.0
C12 B:3XB800 2.3 46.6 1.0
C14 B:3XB800 2.3 43.9 1.0
N B:GLY357 3.3 23.1 1.0
C1C B:HEM500 3.5 19.6 1.0
C11 B:3XB800 3.6 49.3 1.0
C15 B:3XB800 3.6 44.8 1.0
O B:PRO336 3.7 20.9 1.0
CHC B:HEM500 3.7 19.4 1.0
CE1 B:PHE355 3.8 15.8 1.0
NC B:HEM500 3.9 19.3 1.0
C2C B:HEM500 3.9 20.0 1.0
CD1 B:PHE355 3.9 16.7 1.0
C B:SER356 4.0 23.7 1.0
CA B:SER356 4.0 23.6 1.0
C4B B:HEM500 4.0 16.9 1.0
C16 B:3XB800 4.0 47.3 1.0
CA B:GLY357 4.1 24.4 1.0
NB B:HEM500 4.3 16.9 1.0
FE B:HEM500 4.3 20.4 1.0
C4C B:HEM500 4.3 21.1 1.0
C3C B:HEM500 4.3 21.7 1.0
CMC B:HEM500 4.4 17.8 1.0
O B:PHE355 4.6 23.2 1.0
C B:PRO336 4.6 20.8 1.0
CG B:PRO336 4.7 21.1 1.0
N B:SER356 4.7 23.5 1.0
F5 B:3XB800 4.8 57.5 1.0
CB B:PRO336 4.8 20.3 1.0
C4 B:3XB800 4.8 52.7 1.0
C B:GLY357 4.9 25.5 1.0
C3B B:HEM500 4.9 17.6 1.0
C B:PHE355 4.9 23.5 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 20:58:23 2024

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