Atomistry » Fluorine » PDB 4u80-4uwf » 4uh3
Atomistry »
  Fluorine »
    PDB 4u80-4uwf »
      4uh3 »

Fluorine in PDB 4uh3: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)-5-Fluorophenyl)-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-Fluorophenyl)-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-Fluorophenyl)-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-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh3 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) 91.98 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.724, 110.635, 164.571, 90.00, 90.00, 90.00
R / Rfree (%) 18.457 / 23.427

Other elements in 4uh3:

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-Fluorophenyl)-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-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh3). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4uh3

Go back to Fluorine Binding Sites List in 4uh3
Fluorine binding site 1 out of 2 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-Fluorophenyl)-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-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:58.0
occ:1.00
 F17 A:S85800 0.0 58.0 1.0
C13 A:S85800 1.4 61.6 1.0
C12 A:S85800 2.3 59.8 1.0
C14 A:S85800 2.5 71.1 1.0
C2D A:HEM750 2.9 39.9 1.0
C3D A:HEM750 2.9 40.6 1.0
CBD A:HEM750 3.2 50.1 1.0
C1D A:HEM750 3.3 38.6 1.0
C4D A:HEM750 3.3 42.3 1.0
CZ A:PHE584 3.4 32.8 1.0
CAD A:HEM750 3.5 43.4 1.0
CMD A:HEM750 3.5 37.4 1.0
CE1 A:PHE584 3.5 33.6 1.0
C11 A:S85800 3.6 54.8 1.0
ND A:HEM750 3.7 38.7 1.0
C15 A:S85800 3.8 65.8 1.0
CG2 A:VAL567 3.8 38.9 1.0
CHA A:HEM750 4.1 39.5 1.0
CHD A:HEM750 4.1 41.5 1.0
SD A:MET570 4.1 50.5 1.0
C16 A:S85800 4.2 57.4 1.0
CG1 A:VAL567 4.2 36.7 1.0
CB A:VAL567 4.2 38.8 1.0
CGD A:HEM750 4.5 55.5 1.0
C05 A:S85800 4.6 39.5 1.0
O1D A:HEM750 4.7 63.8 1.0
CE2 A:PHE584 4.7 36.9 1.0
C09 A:S85800 4.7 53.5 1.0
C4C A:HEM750 4.8 36.1 1.0
C1A A:HEM750 4.9 38.9 1.0
CD1 A:PHE584 4.9 34.5 1.0
N18 A:S85800 4.9 70.5 1.0
FE A:HEM750 5.0 37.0 1.0

Fluorine binding site 2 out of 2 in 4uh3

Go back to Fluorine Binding Sites List in 4uh3
Fluorine binding site 2 out of 2 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-Fluorophenyl)-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-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:59.8
occ:1.00
 F17 B:S85800 0.0 59.8 1.0
C13 B:S85800 1.4 56.9 1.0
C12 B:S85800 2.4 50.4 1.0
C14 B:S85800 2.4 56.5 1.0
C2D B:HEM750 2.9 36.4 1.0
C3D B:HEM750 2.9 37.8 1.0
CBD B:HEM750 3.1 41.9 1.0
CZ B:PHE584 3.2 34.0 1.0
C1D B:HEM750 3.3 33.6 1.0
CMD B:HEM750 3.4 35.1 1.0
C4D B:HEM750 3.4 36.9 1.0
CE1 B:PHE584 3.4 35.9 1.0
CAD B:HEM750 3.5 39.9 1.0
ND B:HEM750 3.7 31.9 1.0
C11 B:S85800 3.7 46.2 1.0
SD B:MET570 3.7 46.0 1.0
C15 B:S85800 3.8 53.8 1.0
CG2 B:VAL567 4.0 33.9 1.0
CHD B:HEM750 4.1 34.7 1.0
CG1 B:VAL567 4.1 30.7 1.0
CHA B:HEM750 4.2 36.2 1.0
C16 B:S85800 4.2 44.9 1.0
CB B:VAL567 4.3 32.7 1.0
CE2 B:PHE584 4.4 36.4 1.0
CGD B:HEM750 4.5 51.7 1.0
C4C B:HEM750 4.8 35.0 1.0
CD1 B:PHE584 4.8 34.2 1.0
O1D B:HEM750 4.8 58.1 1.0
C05 B:S85800 4.9 41.4 1.0
N18 B:S85800 4.9 57.4 1.0
C09 B:S85800 4.9 48.9 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 06:00:49 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