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Fluorine in PDB 3jwt: Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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 R349A 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 R349A 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: 3jwt 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) 92.85 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.850, 112.230, 164.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.5

Other elements in 3jwt:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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 3jwt). 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 R349A 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: 3jwt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jwt

Go back to Fluorine Binding Sites List in 3jwt
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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:37.2
occ:1.00
 F13 A:JI5800 0.0 37.2 1.0
C13 A:JI5800 1.4 37.9 1.0
C12 A:JI5800 2.4 34.7 1.0
C14 A:JI5800 2.4 35.1 1.0
N A:GLY586 3.3 22.1 1.0
C1C A:HEM750 3.4 24.6 1.0
C A:SER585 3.5 21.0 1.0
CA A:SER585 3.5 19.9 1.0
CD1 A:PHE584 3.6 20.9 1.0
C11 A:JI5800 3.6 34.5 1.0
C15 A:JI5800 3.7 34.3 1.0
CHC A:HEM750 3.7 24.2 1.0
C2C A:HEM750 3.7 25.0 1.0
NC A:HEM750 3.7 23.7 1.0
CE1 A:PHE584 3.9 18.4 1.0
O A:PRO565 3.9 21.7 1.0
N A:SER585 4.0 19.6 1.0
O A:PHE584 4.1 19.6 1.0
C16 A:JI5800 4.1 34.2 1.0
C3C A:HEM750 4.1 25.9 1.0
C4C A:HEM750 4.2 23.3 1.0
CA A:GLY586 4.2 21.7 1.0
O A:SER585 4.2 19.6 1.0
CMC A:HEM750 4.2 21.6 1.0
C A:PHE584 4.3 19.9 1.0
C4B A:HEM750 4.3 24.5 1.0
NB A:HEM750 4.5 25.8 1.0
C A:PRO565 4.7 21.8 1.0
CG2 A:VAL567 4.7 22.0 1.0
FE A:HEM750 4.8 25.1 1.0
CG A:PHE584 4.8 20.8 1.0
CB A:SER585 4.8 19.0 1.0
N A:VAL567 4.8 21.6 1.0
C4 A:JI5800 4.9 34.0 1.0

Fluorine binding site 2 out of 2 in 3jwt

Go back to Fluorine Binding Sites List in 3jwt
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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:35.7
occ:1.00
 F13 B:JI5800 0.0 35.7 1.0
C13 B:JI5800 1.3 34.1 1.0
C12 B:JI5800 2.3 33.0 1.0
C14 B:JI5800 2.4 31.8 1.0
N B:GLY586 3.2 22.7 1.0
C1C B:HEM750 3.4 23.1 1.0
C B:SER585 3.5 22.3 1.0
CD1 B:PHE584 3.5 21.4 1.0
CA B:SER585 3.5 21.9 1.0
C11 B:JI5800 3.6 35.0 1.0
C2C B:HEM750 3.6 25.7 1.0
C15 B:JI5800 3.6 33.7 1.0
CHC B:HEM750 3.7 23.8 1.0
CE1 B:PHE584 3.7 21.4 1.0
NC B:HEM750 3.8 22.2 1.0
O B:PRO565 3.9 22.2 1.0
CA B:GLY586 4.0 23.2 1.0
N B:SER585 4.0 21.6 1.0
O B:PHE584 4.1 21.7 1.0
C16 B:JI5800 4.1 32.9 1.0
C3C B:HEM750 4.1 24.0 1.0
CMC B:HEM750 4.2 23.5 1.0
C4B B:HEM750 4.2 25.6 1.0
C4C B:HEM750 4.2 23.3 1.0
O B:SER585 4.2 21.9 1.0
C B:PHE584 4.3 21.7 1.0
NB B:HEM750 4.5 24.3 1.0
CG B:PHE584 4.7 22.9 1.0
C B:PRO565 4.7 22.2 1.0
FE B:HEM750 4.8 22.6 1.0
C4 B:JI5800 4.8 34.6 1.0
CB B:SER585 4.8 22.1 1.0
CG2 B:VAL567 4.9 21.5 1.0
N B:VAL567 4.9 22.0 1.0
C B:GLY586 5.0 23.1 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 17:09:21 2025

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