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Fluorine in PDB 3jx1: Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jx1 was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.27 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.020, 110.884, 164.110, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.6

Other elements in 3jx1:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine (pdb code 3jx1). 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 Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jx1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jx1

Go back to Fluorine Binding Sites List in 3jx1
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:43.7
occ:1.00
 F13 A:JI5800 0.0 43.7 1.0
C13 A:JI5800 1.3 42.9 1.0
C12 A:JI5800 2.4 41.5 1.0
C14 A:JI5800 2.4 42.8 1.0
N A:GLY586 3.1 30.4 1.0
C A:SER585 3.5 30.5 1.0
C1C A:HEM750 3.5 28.9 1.0
CA A:SER585 3.5 29.6 1.0
C11 A:JI5800 3.6 41.2 1.0
C15 A:JI5800 3.6 39.2 1.0
CHC A:HEM750 3.7 29.4 1.0
CD1 A:PHE584 3.7 32.3 1.0
O A:PRO565 3.7 31.6 1.0
NC A:HEM750 3.8 29.1 1.0
CE1 A:PHE584 3.9 33.1 1.0
C2C A:HEM750 3.9 31.7 1.0
CA A:GLY586 4.0 32.6 1.0
N A:SER585 4.1 29.6 1.0
C16 A:JI5800 4.1 42.0 1.0
O A:PHE584 4.1 30.9 1.0
C4B A:HEM750 4.2 32.6 1.0
C4C A:HEM750 4.3 29.5 1.0
O A:SER585 4.3 29.5 1.0
C A:PHE584 4.4 30.5 1.0
C3C A:HEM750 4.4 31.9 1.0
NB A:HEM750 4.4 31.2 1.0
CMC A:HEM750 4.5 31.7 1.0
C A:PRO565 4.6 31.4 1.0
FE A:HEM750 4.8 31.6 1.0
C4 A:JI5800 4.8 40.7 1.0
CB A:SER585 4.9 29.6 1.0
CG2 A:VAL567 4.9 30.8 1.0
CG A:PRO565 4.9 31.5 1.0
C A:GLY586 4.9 33.4 1.0
CB A:PRO565 4.9 30.9 1.0
CG A:PHE584 4.9 32.1 1.0
N A:VAL567 5.0 31.6 1.0

Fluorine binding site 2 out of 2 in 3jx1

Go back to Fluorine Binding Sites List in 3jx1
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:42.2
occ:1.00
 F13 B:JI5800 0.0 42.2 1.0
C13 B:JI5800 1.3 40.6 1.0
C12 B:JI5800 2.3 40.1 1.0
C14 B:JI5800 2.4 40.0 1.0
N B:GLY586 3.3 29.0 1.0
C1C B:HEM750 3.4 28.6 1.0
CD1 B:PHE584 3.5 28.9 1.0
C B:SER585 3.6 28.5 1.0
CA B:SER585 3.6 27.8 1.0
C11 B:JI5800 3.6 39.7 1.0
C2C B:HEM750 3.6 28.4 1.0
C15 B:JI5800 3.6 39.4 1.0
CE1 B:PHE584 3.7 28.3 1.0
NC B:HEM750 3.7 29.3 1.0
CHC B:HEM750 3.7 29.3 1.0
O B:PRO565 3.9 30.1 1.0
C3C B:HEM750 4.0 27.4 1.0
O B:PHE584 4.1 28.2 1.0
N B:SER585 4.1 27.2 1.0
C4C B:HEM750 4.1 28.9 1.0
C16 B:JI5800 4.1 39.5 1.0
CA B:GLY586 4.2 29.9 1.0
CMC B:HEM750 4.2 29.4 1.0
C4B B:HEM750 4.3 32.5 1.0
C B:PHE584 4.3 27.5 1.0
O B:SER585 4.3 27.9 1.0
NB B:HEM750 4.5 29.2 1.0
FE B:HEM750 4.7 30.2 1.0
CG B:PHE584 4.8 29.6 1.0
C B:PRO565 4.8 30.6 1.0
C4 B:JI5800 4.9 39.5 1.0
CB B:SER585 4.9 28.0 1.0
N B:VAL567 4.9 30.5 1.0
CHD B:HEM750 5.0 28.3 1.0
CAC B:HEM750 5.0 30.7 1.0

Reference:

S.L.Delker, H.Ji, H.Li, J.Jamal, J.Fang, F.Xue, R.B.Silverman, T.L.Poulos. Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of A Cerebral Palsy Phenotype in An Animal Model. J.Am.Chem.Soc. V. 132 5437 2010.
ISSN: ISSN 0002-7863
PubMed: 20337441
DOI: 10.1021/JA910228A
Page generated: Mon Jul 14 17:10:43 2025

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