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Fluorine in PDB 3jws: Structure of Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl) Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jws 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) 43.92 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.942, 112.189, 164.474, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.1

Other elements in 3jws:

The structure of Structure of Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl) Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jws). 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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl) Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jws:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jws

Go back to Fluorine Binding Sites List in 3jws
Fluorine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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:67.9
occ:1.00
 F13 A:JI4800 0.0 67.9 1.0
C13 A:JI4800 1.3 65.6 1.0
C12 A:JI4800 2.4 63.8 1.0
C14 A:JI4800 2.4 65.6 1.0
CG A:LEU337 2.9 57.0 1.0
CD2 A:LEU337 3.4 58.5 1.0
CD1 A:LEU337 3.5 60.8 1.0
O A:MET336 3.6 44.9 1.0
C11 A:JI4800 3.6 62.6 1.0
C15 A:JI4800 3.6 65.5 1.0
CB A:MET336 3.7 43.9 1.0
C A:MET336 3.7 45.6 1.0
CB A:LEU337 4.0 55.9 1.0
N A:LEU337 4.0 50.0 1.0
CE1 A:TYR706 4.0 56.6 1.0
C16 A:JI4800 4.1 64.0 1.0
CD1 A:TYR706 4.3 55.6 1.0
CA A:MET336 4.3 43.4 1.0
CA A:LEU337 4.3 53.7 1.0
CZ A:TYR706 4.3 56.7 1.0
O A:HOH1086 4.5 50.3 1.0
CE A:MET336 4.5 48.0 1.0
CG A:TYR706 4.7 52.0 1.0
OH A:TYR706 4.8 60.1 1.0
CE2 A:TYR706 4.8 57.3 1.0
CG A:MET336 4.9 46.2 1.0
C4 A:JI4800 4.9 59.5 1.0
CH2 B:TRP306 4.9 47.9 1.0
CZ2 B:TRP306 4.9 44.0 1.0
SD A:MET336 4.9 52.9 1.0
NH1 A:ARG414 5.0 35.4 1.0

Fluorine binding site 2 out of 2 in 3jws

Go back to Fluorine Binding Sites List in 3jws
Fluorine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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 Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain Complexed with N1-[(3' S,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:59.7
occ:1.00
 F13 B:JI4800 0.0 59.7 1.0
C13 B:JI4800 1.3 57.1 1.0
C14 B:JI4800 2.4 57.1 1.0
C12 B:JI4800 2.4 54.9 1.0
CG B:LEU337 3.0 50.0 1.0
O B:MET336 3.2 40.0 1.0
CE1 B:TYR706 3.4 44.2 1.0
CZ B:TYR706 3.6 44.0 1.0
C B:MET336 3.6 41.4 1.0
C15 B:JI4800 3.6 56.3 1.0
C11 B:JI4800 3.6 54.9 1.0
CD1 B:LEU337 3.6 52.5 1.0
CD1 B:TYR706 3.7 41.8 1.0
CG B:MET336 3.8 44.8 1.0
CD2 B:LEU337 3.9 50.7 1.0
CB B:LEU337 3.9 47.4 1.0
CE2 B:TYR706 4.0 41.6 1.0
OH B:TYR706 4.0 47.1 1.0
N B:LEU337 4.1 43.7 1.0
CG B:TYR706 4.1 36.7 1.0
C16 B:JI4800 4.1 55.5 1.0
NH1 B:ARG414 4.1 31.8 1.0
CA B:LEU337 4.2 46.9 1.0
CB B:MET336 4.3 40.1 1.0
CD2 B:TYR706 4.3 37.4 1.0
CA B:MET336 4.4 39.9 1.0
C4 B:JI4800 4.9 53.5 1.0
O B:HOH1105 4.9 51.5 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 19:38:58 2024

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