Atomistry » Fluorine » PDB 4u80-4uwf » 4uh2
Atomistry »
  Fluorine »
    PDB 4u80-4uwf »
      4uh2 »

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: Sun Dec 13 12:13:17 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy