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Fluorine in PDB 4uh2: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh2 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.357 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.744, 111.040, 164.403, 90.00, 90.00, 90.00
R / Rfree (%) 17.93 / 21.55

Other elements in 4uh2:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4uh2

Go back to Fluorine Binding Sites List in 4uh2
Fluorine binding site 1 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:0.1
occ:1.00
 F20 A:S84800 0.0 0.1 1.0
C17 A:S84800 1.3 0.4 1.0
F19 A:S84800 2.1 0.7 1.0
F18 A:S84800 2.2 0.8 1.0
C13 A:S84800 2.3 0.9 1.0
C12 A:S84800 2.7 0.2 1.0
O A:HOH2086 3.1 39.4 1.0
OD1 A:ASP597 3.2 50.8 1.0
C14 A:S84800 3.6 0.6 1.0
O A:HOH2068 3.7 59.3 1.0
OD2 A:ASP597 3.8 47.4 1.0
O A:GLU592 3.8 46.3 1.0
CG A:ASP597 3.9 50.6 1.0
C11 A:S84800 4.0 0.5 1.0
CB A:GLU592 4.2 37.4 1.0
C A:GLU592 4.4 45.3 1.0
CA A:GLU592 4.5 40.4 1.0
O2A A:HEM750 4.5 40.0 1.0
O A:HOH2122 4.5 48.1 1.0
NH1 A:ARG603 4.5 37.8 1.0
CB A:ARG596 4.5 39.4 1.0
OE1 A:GLU592 4.7 42.9 1.0
O A:HOH2123 4.7 37.2 1.0
C15 A:S84800 4.7 0.1 1.0
C16 A:S84800 4.9 0.0 1.0
CG A:GLU592 4.9 38.3 1.0
C09 A:S84800 4.9 90.9 1.0
O A:HOH2091 5.0 47.4 1.0

Fluorine binding site 2 out of 6 in 4uh2

Go back to Fluorine Binding Sites List in 4uh2
Fluorine binding site 2 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:0.8
occ:1.00
 F18 A:S84800 0.0 0.8 1.0
C17 A:S84800 1.3 0.4 1.0
F19 A:S84800 2.2 0.7 1.0
F20 A:S84800 2.2 0.1 1.0
C13 A:S84800 2.3 0.9 1.0
C14 A:S84800 2.8 0.6 1.0
NH1 A:ARG603 3.0 37.8 1.0
OD1 A:ASP597 3.1 50.8 1.0
O A:HOH2068 3.1 59.3 1.0
C12 A:S84800 3.5 0.2 1.0
O A:HOH2091 3.8 47.4 1.0
CZ A:ARG603 3.9 51.1 1.0
O A:HOH2086 4.0 39.4 1.0
NH2 A:ARG603 4.1 52.7 1.0
C15 A:S84800 4.2 0.1 1.0
CG A:ASP597 4.2 50.6 1.0
NH2 A:ARG481 4.3 59.5 1.0
O A:HOH2122 4.4 48.1 1.0
OD2 A:ASP597 4.6 47.4 1.0
NE2 A:GLN478 4.6 55.1 1.0
C11 A:S84800 4.6 0.5 1.0
C16 A:S84800 4.9 0.0 1.0

Fluorine binding site 3 out of 6 in 4uh2

Go back to Fluorine Binding Sites List in 4uh2
Fluorine binding site 3 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:0.7
occ:1.00
 F19 A:S84800 0.0 0.7 1.0
C17 A:S84800 1.3 0.4 1.0
F20 A:S84800 2.1 0.1 1.0
F18 A:S84800 2.2 0.8 1.0
C13 A:S84800 2.3 0.9 1.0
O A:HOH2122 2.5 48.1 1.0
C14 A:S84800 3.1 0.6 1.0
C12 A:S84800 3.3 0.2 1.0
O2A A:HEM750 3.5 40.0 1.0
O A:HOH2091 3.8 47.4 1.0
O A:HOH2123 4.3 37.2 1.0
CGA A:HEM750 4.3 51.6 1.0
O1A A:HEM750 4.3 49.1 1.0
C15 A:S84800 4.4 0.1 1.0
CB A:ARG596 4.4 39.4 1.0
OD1 A:ASP597 4.4 50.8 1.0
C11 A:S84800 4.5 0.5 1.0
NH1 A:ARG603 4.5 37.8 1.0
NH1 A:ARG596 4.7 34.3 1.0
CG A:ARG596 4.8 30.7 1.0
O4 A:H4B760 4.9 37.6 1.0
C16 A:S84800 4.9 0.0 1.0

Fluorine binding site 4 out of 6 in 4uh2

Go back to Fluorine Binding Sites List in 4uh2
Fluorine binding site 4 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:0.9
occ:1.00
 F20 B:S84800 0.0 0.9 1.0
C17 B:S84800 1.3 0.6 1.0
F19 B:S84800 2.2 0.3 1.0
F18 B:S84800 2.2 0.3 1.0
C13 B:S84800 2.3 0.8 1.0
C12 B:S84800 2.6 0.9 1.0
O2A B:HEM750 3.5 58.7 1.0
C14 B:S84800 3.6 0.6 1.0
CGA B:HEM750 3.8 53.2 1.0
O B:HOH2171 3.9 41.3 1.0
O1A B:HEM750 3.9 49.7 1.0
O B:HOH2141 4.0 51.4 1.0
C11 B:S84800 4.0 95.7 1.0
OD1 B:ASP597 4.2 47.0 1.0
CB B:GLU592 4.3 35.6 1.0
OE1 B:GLU592 4.3 40.0 1.0
O B:GLU592 4.4 34.8 1.0
CB B:ARG596 4.5 31.3 1.0
CA B:GLU592 4.6 33.6 1.0
CBA B:HEM750 4.6 49.7 1.0
CG B:GLU592 4.7 33.5 1.0
CG B:ARG596 4.7 27.6 1.0
C15 B:S84800 4.7 0.2 1.0
O B:HOH2096 4.8 57.2 1.0
C B:GLU592 4.9 37.0 1.0
C16 B:S84800 4.9 0.8 1.0
C09 B:S84800 4.9 76.1 1.0
CG B:ASP597 5.0 44.8 1.0

Fluorine binding site 5 out of 6 in 4uh2

Go back to Fluorine Binding Sites List in 4uh2
Fluorine binding site 5 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:0.3
occ:1.00
 F18 B:S84800 0.0 0.3 1.0
C17 B:S84800 1.3 0.6 1.0
F20 B:S84800 2.2 0.9 1.0
F19 B:S84800 2.2 0.3 1.0
C13 B:S84800 2.3 0.8 1.0
OD1 B:ASP597 2.9 47.0 1.0
C14 B:S84800 3.1 0.6 1.0
NH1 B:ARG603 3.1 43.0 1.0
O B:HOH2096 3.2 57.2 1.0
C12 B:S84800 3.3 0.9 1.0
O B:HOH2141 3.5 51.4 1.0
CG B:ASP597 4.0 44.8 1.0
O B:HOH2148 4.1 32.4 1.0
CZ B:ARG603 4.2 46.3 1.0
NH2 B:ARG481 4.2 60.2 1.0
C15 B:S84800 4.4 0.2 1.0
NH2 B:ARG603 4.4 47.0 1.0
OD2 B:ASP597 4.4 47.3 1.0
C11 B:S84800 4.5 95.7 1.0
CB B:ARG596 4.8 31.3 1.0
O B:GLU592 4.8 34.8 1.0
OE1 B:GLN478 4.8 51.6 1.0
C16 B:S84800 4.9 0.8 1.0
O2A B:HEM750 4.9 58.7 1.0

Fluorine binding site 6 out of 6 in 4uh2

Go back to Fluorine Binding Sites List in 4uh2
Fluorine binding site 6 out of 6 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:0.3
occ:1.00
 F19 B:S84800 0.0 0.3 1.0
C17 B:S84800 1.3 0.6 1.0
F20 B:S84800 2.2 0.9 1.0
F18 B:S84800 2.2 0.3 1.0
C13 B:S84800 2.3 0.8 1.0
C14 B:S84800 2.9 0.6 1.0
O2A B:HEM750 3.3 58.7 1.0
C12 B:S84800 3.5 0.9 1.0
O B:HOH2148 4.0 32.4 1.0
CGA B:HEM750 4.2 53.2 1.0
C15 B:S84800 4.2 0.2 1.0
O1A B:HEM750 4.4 49.7 1.0
NH1 B:ARG603 4.5 43.0 1.0
C11 B:S84800 4.6 95.7 1.0
O4 B:H4B760 4.6 28.6 1.0
NH1 B:ARG596 4.7 31.0 1.0
OD1 B:ASP597 4.9 47.0 1.0
C16 B:S84800 4.9 0.8 1.0
CB B:ARG596 4.9 31.3 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Thu Aug 1 06:00:40 2024

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