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Fluorine in PDB 3jx3: Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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/M336V 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/M336V 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: 3jx3 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) 38.95 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.840, 110.900, 164.130, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.3

Other elements in 3jx3:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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 3jx3). 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/M336V 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: 3jx3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jx3

Go back to Fluorine Binding Sites List in 3jx3
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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:56.8
occ:1.00
 F13 A:JI5800 0.0 56.8 1.0
C13 A:JI5800 1.3 56.0 1.0
C12 A:JI5800 2.3 54.9 1.0
C14 A:JI5800 2.4 56.3 1.0
N A:GLY586 3.2 32.5 1.0
C1C A:HEM750 3.3 34.5 1.0
CHC A:HEM750 3.5 36.5 1.0
C11 A:JI5800 3.6 55.8 1.0
NC A:HEM750 3.6 32.3 1.0
C A:SER585 3.6 32.6 1.0
C15 A:JI5800 3.7 55.3 1.0
CA A:SER585 3.7 31.2 1.0
CD1 A:PHE584 3.8 33.0 1.0
C2C A:HEM750 3.8 34.5 1.0
O A:PRO565 3.8 33.0 1.0
CE1 A:PHE584 3.9 34.8 1.0
C4B A:HEM750 4.0 37.9 1.0
C16 A:JI5800 4.1 56.3 1.0
CA A:GLY586 4.1 34.4 1.0
C4C A:HEM750 4.2 31.9 1.0
O A:PHE584 4.3 31.2 1.0
N A:SER585 4.3 30.3 1.0
NB A:HEM750 4.3 36.0 1.0
C3C A:HEM750 4.3 34.7 1.0
CMC A:HEM750 4.4 30.9 1.0
O A:SER585 4.5 31.3 1.0
C A:PHE584 4.5 31.7 1.0
FE A:HEM750 4.6 34.9 1.0
C A:PRO565 4.7 33.4 1.0
C4 A:JI5800 4.8 55.8 1.0
CG2 A:VAL567 4.9 30.3 1.0
C A:GLY586 4.9 35.2 1.0
CG A:PRO565 4.9 33.0 1.0
CB A:PRO565 5.0 32.7 1.0

Fluorine binding site 2 out of 2 in 3jx3

Go back to Fluorine Binding Sites List in 3jx3
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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:51.0
occ:1.00
 F13 B:JI5800 0.0 51.0 1.0
C13 B:JI5800 1.3 52.1 1.0
C12 B:JI5800 2.4 51.0 1.0
C14 B:JI5800 2.4 51.1 1.0
N B:GLY586 3.2 31.5 1.0
C1C B:HEM750 3.4 35.6 1.0
C B:SER585 3.5 30.5 1.0
C2C B:HEM750 3.6 34.2 1.0
CHC B:HEM750 3.6 36.4 1.0
CA B:SER585 3.6 30.1 1.0
C15 B:JI5800 3.6 50.6 1.0
C11 B:JI5800 3.6 50.4 1.0
CD1 B:PHE584 3.7 31.8 1.0
NC B:HEM750 3.7 35.6 1.0
CE1 B:PHE584 3.8 35.2 1.0
O B:PRO565 4.0 30.1 1.0
C3C B:HEM750 4.1 31.6 1.0
CA B:GLY586 4.1 32.5 1.0
C4C B:HEM750 4.1 33.7 1.0
N B:SER585 4.1 29.0 1.0
C16 B:JI5800 4.1 49.2 1.0
C4B B:HEM750 4.1 37.4 1.0
CMC B:HEM750 4.2 33.3 1.0
O B:PHE584 4.2 30.6 1.0
O B:SER585 4.3 31.1 1.0
C B:PHE584 4.4 29.8 1.0
NB B:HEM750 4.4 33.2 1.0
FE B:HEM750 4.7 34.4 1.0
C B:PRO565 4.9 31.8 1.0
CG B:PHE584 4.9 32.7 1.0
C4 B:JI5800 4.9 48.6 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: Wed Jul 31 19:45:11 2024

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