Atomistry » Fluorine » PDB 3igu-3jx2 » 3jwz
Atomistry »
  Fluorine »
    PDB 3igu-3jx2 »
      3jwz »

Fluorine in PDB 3jwz: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3' S,4' R)-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' R)-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' R)-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' R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jwz 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) 46.65 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.005, 106.486, 156.980, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 22.8

Other elements in 3jwz:

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

Fluorine binding site 1 out of 2 in 3jwz

Go back to Fluorine Binding Sites List in 3jwz
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3' S,4' R)-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' R)-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:67.0
occ:1.00
 F13 A:J14800 0.0 67.0 1.0
C13 A:J14800 1.3 65.4 1.0
C12 A:J14800 2.4 63.9 1.0
C14 A:J14800 2.4 65.2 1.0
CZ3 B:TRP76 3.5 32.5 1.0
C11 A:J14800 3.6 62.8 1.0
C15 A:J14800 3.7 65.3 1.0
O3 A:GOL880 3.7 48.0 1.0
CE3 B:TRP76 3.9 32.2 1.0
C16 A:J14800 4.1 64.1 1.0
C1 A:GOL880 4.4 47.9 1.0
C3 A:GOL880 4.5 47.5 1.0
CH2 B:TRP76 4.6 32.1 1.0
O1 A:GOL880 4.7 48.3 1.0
C4 A:J14800 4.9 60.3 1.0
N2 A:J14800 5.0 54.6 1.0

Fluorine binding site 2 out of 2 in 3jwz

Go back to Fluorine Binding Sites List in 3jwz
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3' S,4' R)-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' R)-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:72.8
occ:1.00
 F13 B:J14800 0.0 72.8 1.0
C13 B:J14800 1.4 71.4 1.0
C12 B:J14800 2.4 69.7 1.0
C14 B:J14800 2.4 71.4 1.0
C11 B:J14800 3.7 67.4 1.0
C15 B:J14800 3.7 70.9 1.0
C16 B:J14800 4.2 69.2 1.0
CZ3 A:TRP76 4.4 31.9 1.0
O B:HOH1073 4.7 25.8 1.0
C4 B:J14800 4.9 64.4 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: Mon Jul 14 17:10:25 2025

Last articles

F in 4QGH
F in 4QGG
F in 4QGA
F in 4Q0L
F in 4QBX
F in 4QBJ
F in 4Q9R
F in 4Q8X
F in 4Q83
F in 4Q87
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy