Atomistry » Fluorine » PDB 3jx3-3kql » 3jx6
Atomistry »
  Fluorine »
    PDB 3jx3-3kql »
      3jx6 »

Fluorine in PDB 3jx6: Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jx6 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) 40.81 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.925, 111.001, 164.177, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 24.5

Other elements in 3jx6:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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:

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 D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jx6). 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 D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,4' R)-4'-((6"-Amino-4"- Methylpyridin-2"-Yl)Methyl)Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl) Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jx6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3jx6

Go back to Fluorine Binding Sites List in 3jx6
Fluorine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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:54.5
occ:1.00
 F13 A:JI5800 0.0 54.5 1.0
C13 A:JI5800 1.4 53.4 1.0
C12 A:JI5800 2.4 53.7 1.0
C14 A:JI5800 2.4 52.1 1.0
N A:GLY586 3.2 35.6 1.0
C1C A:HEM750 3.4 37.1 1.0
CHC A:HEM750 3.5 38.2 1.0
C A:SER585 3.6 34.4 1.0
CA A:SER585 3.6 32.9 1.0
C11 A:JI5800 3.7 57.4 1.0
C15 A:JI5800 3.7 53.2 1.0
NC A:HEM750 3.7 34.0 1.0
O A:PRO565 3.8 34.4 1.0
C2C A:HEM750 3.8 35.0 1.0
CD1 A:PHE584 4.0 31.3 1.0
C4B A:HEM750 4.1 37.9 1.0
CA A:GLY586 4.1 35.1 1.0
C16 A:JI5800 4.1 55.2 1.0
NB A:HEM750 4.2 36.3 1.0
O A:PHE584 4.2 30.9 1.0
N A:SER585 4.3 32.5 1.0
C4C A:HEM750 4.3 34.1 1.0
CE1 A:PHE584 4.3 31.2 1.0
C3C A:HEM750 4.3 33.9 1.0
CMC A:HEM750 4.4 33.8 1.0
O A:SER585 4.5 34.7 1.0
C A:PHE584 4.5 32.3 1.0
FE A:HEM750 4.6 35.6 1.0
C A:PRO565 4.7 34.6 1.0
CB A:PRO565 4.9 34.8 1.0
C A:GLY586 4.9 36.2 1.0
CB A:SER585 4.9 33.1 1.0
CG2 A:VAL567 4.9 32.3 1.0
C4 A:JI5800 4.9 58.1 1.0
CG A:PRO565 4.9 33.6 1.0
N A:TRP587 5.0 36.9 1.0

Fluorine binding site 2 out of 2 in 3jx6

Go back to Fluorine Binding Sites List in 3jx6
Fluorine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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 Neuronal Nitric Oxide Synthase D597N/M336V/Y706A Mutant Heme Domain Complexed with N1-[(3' R,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:57.7
occ:1.00
 F13 B:JI5800 0.0 57.7 1.0
C13 B:JI5800 1.3 56.1 1.0
C12 B:JI5800 2.3 55.7 1.0
C14 B:JI5800 2.4 56.1 1.0
C1C B:HEM750 3.4 33.9 1.0
N B:GLY586 3.5 30.2 1.0
C11 B:JI5800 3.6 56.9 1.0
C15 B:JI5800 3.6 55.7 1.0
CHC B:HEM750 3.7 37.3 1.0
NC B:HEM750 3.7 33.9 1.0
CD1 B:PHE584 3.7 23.7 1.0
C B:SER585 3.7 30.5 1.0
C2C B:HEM750 3.7 32.7 1.0
CA B:SER585 3.7 29.8 1.0
CE1 B:PHE584 3.8 25.0 1.0
O B:PRO565 4.1 29.7 1.0
C16 B:JI5800 4.1 57.2 1.0
C4B B:HEM750 4.1 38.2 1.0
C4C B:HEM750 4.1 32.1 1.0
C3C B:HEM750 4.2 31.4 1.0
O B:PHE584 4.2 30.0 1.0
N B:SER585 4.3 28.0 1.0
CA B:GLY586 4.3 31.2 1.0
CMC B:HEM750 4.3 35.2 1.0
NB B:HEM750 4.3 36.1 1.0
FE B:HEM750 4.5 35.4 1.0
O B:SER585 4.5 30.7 1.0
C B:PHE584 4.5 28.5 1.0
C4 B:JI5800 4.8 57.5 1.0
C B:PRO565 4.9 30.3 1.0
CG B:PHE584 5.0 25.8 1.0
CG B:PRO565 5.0 31.8 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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy