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

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy