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Fluorine in PDB 3jww: Structure of Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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: 3jww 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) 39.43 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.612, 107.134, 157.714, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 28.4

Other elements in 3jww:

The structure of Structure of Endothelial Nitric Oxide Synthase 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:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Endothelial Nitric Oxide Synthase 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 3jww). 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 Endothelial Nitric Oxide Synthase 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: 3jww:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jww

Go back to Fluorine Binding Sites List in 3jww
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:85.7
occ:1.00
 F13 A:JI4800 0.0 85.7 1.0
C13 A:JI4800 1.3 83.1 1.0
C12 A:JI4800 2.3 82.4 1.0
C14 A:JI4800 2.4 83.5 1.0
C11 A:JI4800 3.6 81.5 1.0
C15 A:JI4800 3.7 82.8 1.0
CD2 A:LEU107 4.1 64.4 1.0
C16 A:JI4800 4.1 82.3 1.0
CH2 B:TRP76 4.3 54.4 1.0
CZ3 B:TRP76 4.3 55.9 1.0
CD1 A:LEU107 4.5 70.9 1.0
CG A:LEU107 4.6 68.3 1.0
C4 A:JI4800 4.8 77.6 1.0

Fluorine binding site 2 out of 2 in 3jww

Go back to Fluorine Binding Sites List in 3jww
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:65.0
occ:1.00
 F13 B:JI4800 0.0 65.0 1.0
C13 B:JI4800 1.3 67.2 1.0
C14 B:JI4800 2.4 69.0 1.0
C12 B:JI4800 2.4 66.9 1.0
CZ3 A:TRP76 3.6 43.7 1.0
C15 B:JI4800 3.6 69.5 1.0
C11 B:JI4800 3.7 69.0 1.0
CH2 A:TRP76 4.1 48.9 1.0
C16 B:JI4800 4.2 68.8 1.0
CE3 A:TRP76 4.6 44.3 1.0
C4 B:JI4800 4.9 68.0 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 19:40:36 2024

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