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Fluorine in PDB 3nlh: Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlh 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) 37.36 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.817, 106.781, 156.930, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21.1

Other elements in 3nlh:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine 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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nlh). 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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nlh

Go back to Fluorine Binding Sites List in 3nlh
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine


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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:55.3
occ:1.00
 F13 A:JSS800 0.0 55.3 1.0
C13 A:JSS800 1.3 53.6 1.0
C12 A:JSS800 2.3 52.7 1.0
C14 A:JSS800 2.4 52.8 1.0
O1 A:GOL880 2.7 70.3 1.0
CZ3 B:TRP76 2.9 24.4 1.0
CE3 B:TRP76 3.1 23.3 1.0
CH2 B:TRP76 3.5 25.9 1.0
C11 A:JSS800 3.6 50.7 1.0
C15 A:JSS800 3.6 53.5 1.0
C3 A:GOL880 3.7 66.9 1.0
C1 A:GOL880 3.7 67.8 1.0
CD2 B:TRP76 3.8 22.5 1.0
C16 A:JSS800 4.1 52.1 1.0
CG1 A:VAL106 4.1 23.8 1.0
CZ2 B:TRP76 4.2 25.0 1.0
C2 A:GOL880 4.2 66.8 1.0
CE2 B:TRP76 4.3 22.5 1.0
O3 A:GOL880 4.4 66.3 1.0
CG B:TRP76 4.8 23.4 1.0
C4 A:JSS800 4.8 47.6 1.0

Fluorine binding site 2 out of 2 in 3nlh

Go back to Fluorine Binding Sites List in 3nlh
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine


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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:59.6
occ:1.00
 F13 B:JSS800 0.0 59.6 1.0
C13 B:JSS800 1.4 56.4 1.0
C14 B:JSS800 2.4 55.0 1.0
C12 B:JSS800 2.4 53.8 1.0
O B:HOH1177 2.7 51.9 1.0
CD2 B:LEU107 3.2 30.5 1.0
C15 B:JSS800 3.7 54.2 1.0
C11 B:JSS800 3.7 51.0 1.0
C16 B:JSS800 4.1 53.1 1.0
O B:HOH1176 4.2 31.7 1.0
CD1 B:LEU107 4.2 32.6 1.0
CG B:LEU107 4.2 30.7 1.0
CD1 B:TYR477 4.4 26.5 1.0
CE1 B:TYR477 4.5 28.1 1.0
CG B:TYR477 4.7 25.3 1.0
C4 B:JSS800 4.9 47.4 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Wed Jul 31 20:56:18 2024

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