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Fluorine in PDB 3jx5: Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'S,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'S,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'S,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'S,4'R)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx5 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) 49.39 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.740, 111.380, 164.690, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 24.1

Other elements in 3jx5:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with N1-{(3'S,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'S,4'R)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine (pdb code 3jx5). 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'R)-4'-[(6"-Amino-4"- Methylpyridin-2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine, PDB code: 3jx5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jx5

Go back to Fluorine Binding Sites List in 3jx5
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'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'S,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:0.1
occ:1.00
 F13 A:J14800 0.0 0.1 1.0
C13 A:J14800 1.3 0.9 1.0
C14 A:J14800 2.4 0.2 1.0
C12 A:J14800 2.4 0.1 1.0
C15 A:J14800 3.7 0.2 1.0
C11 A:J14800 3.7 0.3 1.0
CE2 A:TYR706 4.0 59.0 1.0
C16 A:J14800 4.1 0.4 1.0
CD2 A:LEU337 4.2 62.3 1.0
CD2 A:TYR706 4.4 58.6 1.0
CG1 A:VAL336 4.5 50.2 1.0
CZ A:TYR706 4.5 62.1 1.0
OH A:TYR706 4.9 63.2 1.0
C4 A:J14800 4.9 0.8 1.0

Fluorine binding site 2 out of 2 in 3jx5

Go back to Fluorine Binding Sites List in 3jx5
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'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'S,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:0.1
occ:1.00
 F13 B:J14800 0.0 0.1 1.0
C13 B:J14800 1.3 0.8 1.0
C14 B:J14800 2.4 0.2 1.0
C12 B:J14800 2.4 0.4 1.0
CE2 B:TYR706 3.1 54.3 1.0
CZ B:TYR706 3.5 59.0 1.0
C15 B:J14800 3.6 0.1 1.0
C11 B:J14800 3.7 0.9 1.0
CD2 B:TYR706 3.7 52.6 1.0
OH B:TYR706 3.7 60.5 1.0
CG1 B:VAL336 4.0 50.7 1.0
CD2 B:LEU337 4.0 60.9 1.0
O2D B:HEM750 4.0 56.1 1.0
C16 B:J14800 4.1 0.0 1.0
CE1 B:TYR706 4.5 59.8 1.0
CG B:TYR706 4.6 51.5 1.0
CH2 B:TRP678 4.6 43.9 1.0
CD1 B:TYR706 4.9 56.1 1.0
NH1 B:ARG414 4.9 38.7 1.0
C4 B:J14800 4.9 0.9 1.0
CG B:LEU337 5.0 60.9 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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