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Fluorine in PDB 3jx4: Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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'S)-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'S)-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'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx4 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) 49.89 / 2.26
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.602, 110.975, 164.866, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 26.6

Other elements in 3jx4:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'R,4'S)-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'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine (pdb code 3jx4). 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'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jx4

Go back to Fluorine Binding Sites List in 3jx4
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'S)-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'S)-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:99.4
occ:1.00
F13 A:J11800 0.0 99.4 1.0
C13 A:J11800 1.3 99.6 1.0
C14 A:J11800 2.4 0.3 1.0
C12 A:J11800 2.4 97.8 1.0
C11 A:J11800 3.6 96.8 1.0
C15 A:J11800 3.7 0.2 1.0
CG1 A:VAL336 4.0 59.0 1.0
C16 A:J11800 4.1 99.5 1.0
CB A:LEU337 4.4 68.6 1.0
CH2 B:TRP306 4.4 68.4 1.0
CD1 A:TYR706 4.4 63.0 1.0
CE1 A:TYR706 4.6 62.4 1.0
CG A:TYR706 4.6 58.8 1.0
CZ A:TYR706 4.9 60.4 1.0
C4 A:J11800 4.9 92.8 1.0
CD2 A:TYR706 4.9 59.1 1.0
CD2 A:LEU337 4.9 73.9 1.0
CZ2 B:TRP306 5.0 64.1 1.0

Fluorine binding site 2 out of 2 in 3jx4

Go back to Fluorine Binding Sites List in 3jx4
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'S)-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'S)-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:83.9
occ:1.00
F13 B:J11800 0.0 83.9 1.0
C13 B:J11800 1.4 81.2 1.0
C14 B:J11800 2.4 81.5 1.0
C12 B:J11800 2.4 77.3 1.0
C15 B:J11800 3.7 80.7 1.0
C11 B:J11800 3.7 75.9 1.0
CG1 B:VAL336 3.7 60.0 1.0
CE1 B:TYR706 4.1 62.2 1.0
CD1 B:TYR706 4.1 59.0 1.0
C16 B:J11800 4.2 77.9 1.0
CB B:LEU337 4.2 70.3 1.0
CZ B:TYR706 4.2 61.6 1.0
CG B:TYR706 4.3 54.2 1.0
CE2 B:TYR706 4.4 57.5 1.0
CD2 B:TYR706 4.4 56.9 1.0
O B:VAL336 4.8 62.1 1.0
OH B:TYR706 4.8 63.7 1.0
C B:VAL336 4.8 62.6 1.0
CH2 A:TRP306 4.8 63.4 1.0
N B:LEU337 4.8 66.5 1.0
C4 B:J11800 4.9 74.3 1.0
CD2 B:LEU337 4.9 74.2 1.0
CB B:TYR706 5.0 51.8 1.0
CB B:VAL336 5.0 59.6 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: Mon Jul 14 17:11:38 2025

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