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Fluorine in PDB 3jx2: Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'S,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'S,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'S,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'S,4'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx2 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) 46.83 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.690, 110.800, 164.370, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 24.8

Other elements in 3jx2:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'S,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'S,4'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine (pdb code 3jx2). 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'S,4'S)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jx2

Go back to Fluorine Binding Sites List in 3jx2
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'S,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'S,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:71.2
occ:1.00
 F13 A:JI4800 0.0 71.2 1.0
C13 A:JI4800 1.4 69.7 1.0
C14 A:JI4800 2.4 70.2 1.0
C12 A:JI4800 2.4 66.5 1.0
CG1 A:VAL336 3.6 44.7 1.0
C11 A:JI4800 3.7 65.1 1.0
C15 A:JI4800 3.7 68.8 1.0
CB A:LEU337 3.8 57.5 1.0
CD1 A:TYR706 4.0 59.8 1.0
CE1 A:TYR706 4.0 58.3 1.0
CG A:TYR706 4.1 55.3 1.0
C16 A:JI4800 4.2 66.5 1.0
CZ A:TYR706 4.2 56.5 1.0
CD1 A:LEU337 4.3 59.2 1.0
O A:VAL336 4.4 46.7 1.0
CD2 A:TYR706 4.4 55.6 1.0
CG A:LEU337 4.4 61.6 1.0
CE2 A:TYR706 4.4 54.8 1.0
C A:VAL336 4.6 48.4 1.0
N A:LEU337 4.6 52.2 1.0
CD2 A:LEU337 4.7 63.1 1.0
CA A:LEU337 4.7 56.1 1.0
CB A:TYR706 4.8 53.7 1.0
CB A:VAL336 4.8 46.0 1.0
C4 A:JI4800 4.9 62.4 1.0
OH A:TYR706 4.9 59.2 1.0
CH2 B:TRP306 4.9 57.5 1.0

Fluorine binding site 2 out of 2 in 3jx2

Go back to Fluorine Binding Sites List in 3jx2
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'S,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'S,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:73.8
occ:1.00
 F13 B:JI4800 0.0 73.8 1.0
C13 B:JI4800 1.3 71.1 1.0
C12 B:JI4800 2.4 69.1 1.0
C14 B:JI4800 2.4 72.3 1.0
CD2 B:LEU337 3.4 59.7 1.0
CD1 B:LEU337 3.6 58.1 1.0
C11 B:JI4800 3.6 67.3 1.0
C15 B:JI4800 3.6 72.3 1.0
O B:HOH1153 3.7 25.1 1.0
CG1 B:VAL336 3.7 41.8 1.0
CG B:LEU337 3.8 59.1 1.0
CB B:LEU337 3.8 55.7 1.0
O B:HOH1152 3.8 33.1 1.0
CD1 B:TYR706 3.9 53.0 1.0
CE1 B:TYR706 4.0 55.6 1.0
C16 B:JI4800 4.1 68.2 1.0
CG B:TYR706 4.2 45.5 1.0
CZ B:TYR706 4.3 54.6 1.0
CH2 A:TRP306 4.5 57.1 1.0
CD2 B:TYR706 4.6 47.8 1.0
CA B:LEU337 4.6 55.2 1.0
CE2 B:TYR706 4.7 50.3 1.0
N B:LEU337 4.8 51.0 1.0
C B:VAL336 4.8 46.5 1.0
O B:VAL336 4.8 46.3 1.0
CB B:VAL336 4.8 43.0 1.0
C4 B:JI4800 4.9 63.9 1.0
CB B:TYR706 4.9 42.3 1.0
OH B:TYR706 5.0 55.7 1.0
CZ2 A:TRP306 5.0 56.4 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 11:48:54 2020

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