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Fluorine in PDB 3jwv: Structure of Rat Neuronal Nitric Oxide Synthase R349A 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 R349A 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 R349A 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 R349A 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: 3jwv 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) 40.86 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.910, 111.900, 164.330, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 21.3

Other elements in 3jwv:

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

Fluorine binding site 1 out of 2 in 3jwv

Go back to Fluorine Binding Sites List in 3jwv
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'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 R349A 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 0.8 1.0
C14 A:J14800 2.4 0.8 1.0
C12 A:J14800 2.4 0.3 1.0
CD2 A:LEU337 3.3 61.8 1.0
C15 A:J14800 3.6 0.1 1.0
C11 A:J14800 3.7 0.2 1.0
CG A:LEU337 3.8 62.0 1.0
CE A:MET336 4.1 56.4 1.0
O A:HOH1133 4.1 41.5 1.0
C16 A:J14800 4.1 0.1 1.0
CE2 A:TYR706 4.1 54.1 1.0
CZ A:TYR706 4.2 55.7 1.0
CD1 A:LEU337 4.3 65.6 1.0
CB A:MET336 4.4 51.2 1.0
O A:HOH1132 4.4 50.1 1.0
CD2 A:TYR706 4.5 53.9 1.0
O A:MET336 4.5 50.4 1.0
OH A:TYR706 4.5 57.5 1.0
CE1 A:TYR706 4.7 56.7 1.0
C A:MET336 4.8 51.8 1.0
SD A:MET336 4.8 60.6 1.0
C4 A:J14800 4.9 0.7 1.0
CG A:TYR706 4.9 53.1 1.0
CD1 A:TYR706 5.0 56.2 1.0

Fluorine binding site 2 out of 2 in 3jwv

Go back to Fluorine Binding Sites List in 3jwv
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'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 R349A 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:85.1
occ:1.00
 F13 B:J14800 0.0 85.1 1.0
C13 B:J14800 1.3 84.2 1.0
C12 B:J14800 2.4 82.7 1.0
C14 B:J14800 2.4 84.4 1.0
CG B:LEU337 3.1 54.4 1.0
O B:MET336 3.3 46.0 1.0
CD1 B:LEU337 3.4 57.5 1.0
CE1 B:TYR706 3.6 51.9 1.0
C11 B:J14800 3.6 82.6 1.0
C15 B:J14800 3.6 84.2 1.0
CZ B:TYR706 3.7 50.1 1.0
C B:MET336 3.8 46.5 1.0
CD2 B:LEU337 4.0 55.5 1.0
CB B:MET336 4.0 45.3 1.0
CD1 B:TYR706 4.0 48.6 1.0
OH B:TYR706 4.0 55.2 1.0
CE2 B:TYR706 4.1 46.7 1.0
C16 B:J14800 4.1 83.2 1.0
CB B:LEU337 4.2 52.0 1.0
CG B:TYR706 4.3 43.3 1.0
N B:LEU337 4.3 49.0 1.0
CD2 B:TYR706 4.4 43.9 1.0
NH1 B:ARG414 4.4 35.5 1.0
CA B:MET336 4.4 44.9 1.0
CA B:LEU337 4.5 51.4 1.0
CE B:MET336 4.6 52.1 1.0
O B:HOH1179 4.8 48.3 1.0
C4 B:J14800 4.9 81.5 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 19:39:52 2024

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