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Fluorine in PDB 3jwu: Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Tetrahydrochloride

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Tetrahydrochloride

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Tetrahydrochloride:
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'S)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine Tetrahydrochloride, PDB code: 3jwu 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) 38.01 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.830, 111.850, 164.410, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 20.5

Other elements in 3jwu:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 Tetrahydrochloride 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'S)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine Tetrahydrochloride (pdb code 3jwu). 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'S)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine Tetrahydrochloride, PDB code: 3jwu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jwu

Go back to Fluorine Binding Sites List in 3jwu
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'S)-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 Rat Neuronal Nitric Oxide Synthase R349A 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 Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:82.9
occ:1.00
F13 A:J11800 0.0 82.9 1.0
C13 A:J11800 1.3 81.5 1.0
C12 A:J11800 2.4 78.9 1.0
C14 A:J11800 2.4 82.7 1.0
CD2 A:LEU337 2.9 58.5 1.0
CG A:LEU337 3.3 58.1 1.0
C11 A:J11800 3.6 78.4 1.0
C15 A:J11800 3.6 83.0 1.0
CZ A:TYR706 3.9 51.4 1.0
CD1 A:LEU337 3.9 60.9 1.0
CE1 A:TYR706 4.0 52.1 1.0
CE2 A:TYR706 4.1 50.3 1.0
CB A:MET336 4.1 46.7 1.0
C16 A:J11800 4.1 81.1 1.0
O A:MET336 4.2 46.0 1.0
OH A:TYR706 4.2 50.6 1.0
CD1 A:TYR706 4.3 52.0 1.0
C A:MET336 4.4 47.3 1.0
CD2 A:TYR706 4.4 50.5 1.0
CE A:MET336 4.5 48.4 1.0
CG A:TYR706 4.5 49.8 1.0
CB A:LEU337 4.7 57.1 1.0
N A:LEU337 4.8 51.2 1.0
CA A:MET336 4.9 45.3 1.0
C4 A:J11800 4.9 75.3 1.0
SD A:MET336 5.0 52.3 1.0

Fluorine binding site 2 out of 2 in 3jwu

Go back to Fluorine Binding Sites List in 3jwu
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'S)-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 Rat Neuronal Nitric Oxide Synthase R349A 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 Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:70.1
occ:1.00
F13 B:J11800 0.0 70.1 1.0
C13 B:J11800 1.3 68.5 1.0
C12 B:J11800 2.3 67.2 1.0
C14 B:J11800 2.4 68.7 1.0
CG B:LEU337 3.0 52.7 1.0
CD1 B:LEU337 3.1 56.0 1.0
C11 B:J11800 3.6 66.3 1.0
C15 B:J11800 3.7 68.8 1.0
CB B:MET336 3.9 42.6 1.0
O B:MET336 3.9 42.6 1.0
CD2 B:LEU337 4.0 55.2 1.0
C B:MET336 4.0 43.8 1.0
CB B:LEU337 4.1 50.3 1.0
C16 B:J11800 4.1 67.3 1.0
CE1 B:TYR706 4.2 48.2 1.0
N B:LEU337 4.3 46.4 1.0
CD1 B:TYR706 4.4 44.9 1.0
CZ B:TYR706 4.4 46.3 1.0
CA B:LEU337 4.6 49.7 1.0
CA B:MET336 4.6 42.2 1.0
CE B:MET336 4.6 45.9 1.0
CH2 A:TRP306 4.7 47.5 1.0
CG B:TYR706 4.8 38.7 1.0
C4 B:J11800 4.8 64.9 1.0
OH B:TYR706 4.9 51.1 1.0
CE2 B:TYR706 4.9 43.0 1.0
SD B:MET336 4.9 51.1 1.0
CZ2 A:TRP306 4.9 45.3 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: Sun Dec 13 11:48:47 2020

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