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Fluorine in PDB 1r35: Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine

Enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine

All present enzymatic activity of Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine:
1.14.13.39;

Protein crystallography data

The structure of Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine, PDB code: 1r35 was solved by H.S.Shieh, A.M.Stevens, W.C.Stallings, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.30
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 214.280, 214.280, 117.130, 90.00, 90.00, 120.00
R / Rfree (%) 25.2 / 28.5

Other elements in 1r35:

The structure of Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine (pdb code 1r35). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine, PDB code: 1r35:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1r35

Go back to Fluorine Binding Sites List in 1r35
Fluorine binding site 1 out of 2 in the Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:62.5
occ:1.00
 F A:I58800 0.0 62.5 1.0
CG A:I58800 1.4 58.7 1.0
CB A:I58800 2.3 62.3 1.0
CD A:I58800 2.4 53.8 1.0
CE A:I58800 2.8 45.6 1.0
NZ A:I58800 3.3 49.1 1.0
O A:HOH904 3.3 99.7 1.0
C A:PRO344 3.6 35.9 1.0
CG2 A:VAL346 3.6 35.9 1.0
CA A:I58800 3.7 63.1 1.0
N A:ALA345 3.7 30.7 1.0
CB A:PRO344 3.8 37.1 1.0
CA A:PRO344 3.8 37.1 1.0
N A:VAL346 4.0 40.7 1.0
O A:PRO344 4.0 30.7 1.0
CX A:I58800 4.1 53.0 1.0
NE2 A:GLN257 4.1 39.1 1.0
CD A:GLN257 4.2 46.6 1.0
C A:ALA345 4.2 37.9 1.0
CG A:GLN257 4.3 45.5 1.0
CT A:I58800 4.4 42.7 1.0
CA A:ALA345 4.4 38.8 1.0
CA A:VAL346 4.5 40.1 1.0
N A:I58800 4.6 56.7 1.0
C A:I58800 4.7 61.6 1.0
CB A:VAL346 4.7 42.6 1.0
OE1 A:GLN257 4.7 53.9 1.0
O A:ALA345 4.8 39.0 1.0
OE2 A:GLU371 4.9 38.0 1.0
O A:I58800 4.9 64.3 1.0

Fluorine binding site 2 out of 2 in 1r35

Go back to Fluorine Binding Sites List in 1r35
Fluorine binding site 2 out of 2 in the Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Murine Inducible Nitric Oxide Synthase Oxygenase Dimer, Tetrahydrobiopterin and 4R-Fluoro-N6-Ethanimidoyl-L-Lysine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1800

b:60.5
occ:1.00
 F B:I581800 0.0 60.5 1.0
CG B:I581800 1.4 57.2 1.0
CB B:I581800 2.4 62.9 1.0
CD B:I581800 2.4 53.6 1.0
CE B:I581800 2.8 44.8 1.0
NZ B:I581800 3.3 50.7 1.0
O B:HOH1903 3.6 99.1 1.0
CG2 B:VAL346 3.7 40.5 1.0
C B:PRO344 3.7 37.7 1.0
CA B:I581800 3.7 63.9 1.0
N B:ALA345 3.8 32.5 1.0
CB B:PRO344 3.8 37.5 1.0
CA B:PRO344 3.9 36.3 1.0
N B:VAL346 4.0 39.8 1.0
NE2 B:GLN257 4.1 43.9 1.0
CX B:I581800 4.1 50.3 1.0
O B:PRO344 4.1 36.9 1.0
CD B:GLN257 4.2 50.9 1.0
CG B:GLN257 4.3 44.1 1.0
C B:ALA345 4.3 38.9 1.0
CT B:I581800 4.4 45.5 1.0
CA B:ALA345 4.4 39.7 1.0
CA B:VAL346 4.6 40.5 1.0
O B:HOH2057 4.6 67.4 1.0
N B:I581800 4.6 60.9 1.0
OE1 B:GLN257 4.7 51.2 1.0
C B:I581800 4.7 64.3 1.0
CB B:VAL346 4.8 43.2 1.0
O B:ALA345 4.9 37.6 1.0
OE2 B:GLU371 4.9 37.2 1.0
O B:I581800 4.9 65.5 1.0

Reference:

E.A.Hallinan, S.W.Kramer, S.C.Houdek, W.M.Moore, G.M.Jerome, D.P.Spangler, A.M.Stevens, H.S.Shieh, P.T.Manning, B.S.Pitzele. 4-Fluorinated L-Lysine Analogs As Selective I-Nos Inhibitors: Methodology For Introducing Fluorine Into the Lysine Side Chain. Org.Biomol.Chem. V. 1 3527 2003.
ISSN: ISSN 1477-0520
PubMed: 14599013
DOI: 10.1039/B307563J
Page generated: Sun Dec 13 11:32:19 2020

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