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Iron in PDB 6ngt: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngt 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) 52.15 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.621, 110.021, 163.767, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 23.1

Other elements in 6ngt:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 6ngt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ngt

Go back to Iron Binding Sites List in 6ngt
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:33.6
occ:1.00
 FE A:HEM801 0.0 33.6 1.0
ND A:HEM801 2.0 27.4 1.0
NB A:HEM801 2.1 36.2 1.0
NC A:HEM801 2.1 25.2 1.0
NA A:HEM801 2.1 35.7 1.0
SG A:CYS415 2.3 34.8 1.0
C1D A:HEM801 3.0 31.9 1.0
C4D A:HEM801 3.0 35.4 1.0
C1B A:HEM801 3.1 38.1 1.0
C4C A:HEM801 3.1 30.7 1.0
C4B A:HEM801 3.1 35.8 1.0
C1A A:HEM801 3.1 36.5 1.0
C1C A:HEM801 3.1 24.7 1.0
C4A A:HEM801 3.1 40.3 1.0
CB A:CYS415 3.3 32.5 1.0
CHD A:HEM801 3.4 29.1 1.0
CHA A:HEM801 3.4 27.0 1.0
CHB A:HEM801 3.5 40.3 1.0
CHC A:HEM801 3.5 23.4 1.0
F12 A:KL7803 3.8 36.6 1.0
CA A:CYS415 4.0 32.4 1.0
C3D A:HEM801 4.2 38.9 1.0
C2D A:HEM801 4.2 31.4 1.0
C2B A:HEM801 4.3 31.0 1.0
C3B A:HEM801 4.3 34.7 1.0
NE1 A:TRP409 4.3 32.9 1.0
C3C A:HEM801 4.3 31.9 1.0
C2C A:HEM801 4.4 34.8 1.0
C2A A:HEM801 4.4 45.8 1.0
C3A A:HEM801 4.4 38.9 1.0
C03 A:KL7803 4.4 37.3 1.0
C04 A:KL7803 4.7 37.5 1.0
N A:GLY417 4.8 38.3 1.0
C A:CYS415 4.8 29.4 1.0
C02 A:KL7803 4.9 36.0 1.0
C07 A:KL7803 4.9 34.5 1.0
N A:VAL416 4.9 29.9 1.0
C12 A:KL7803 5.0 30.6 1.0
CD1 A:TRP409 5.0 34.5 1.0

Iron binding site 2 out of 2 in 6ngt

Go back to Iron Binding Sites List in 6ngt
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:32.2
occ:1.00
 FE B:HEM801 0.0 32.2 1.0
NB B:HEM801 2.0 32.1 1.0
ND B:HEM801 2.1 25.0 1.0
NC B:HEM801 2.1 30.4 1.0
NA B:HEM801 2.1 32.1 1.0
SG B:CYS415 2.4 32.1 1.0
C1D B:HEM801 3.1 34.5 1.0
C4B B:HEM801 3.1 38.0 1.0
C4C B:HEM801 3.1 31.4 1.0
C1B B:HEM801 3.1 37.8 1.0
C4A B:HEM801 3.1 30.5 1.0
C1C B:HEM801 3.1 27.8 1.0
C4D B:HEM801 3.1 33.8 1.0
C1A B:HEM801 3.1 37.4 1.0
CB B:CYS415 3.4 27.2 1.0
CHD B:HEM801 3.4 34.0 1.0
CHC B:HEM801 3.4 33.1 1.0
CHB B:HEM801 3.4 32.9 1.0
CHA B:HEM801 3.5 28.4 1.0
F12 B:KL7803 3.9 40.9 1.0
CA B:CYS415 4.1 26.6 1.0
C3B B:HEM801 4.3 37.6 1.0
C2B B:HEM801 4.3 38.1 1.0
C2D B:HEM801 4.3 36.5 1.0
C3D B:HEM801 4.3 37.2 1.0
C3C B:HEM801 4.3 28.1 1.0
C3A B:HEM801 4.3 34.1 1.0
C2C B:HEM801 4.3 26.2 1.0
NE1 B:TRP409 4.3 24.6 1.0
C2A B:HEM801 4.3 41.1 1.0
C03 B:KL7803 4.3 29.2 1.0
C04 B:KL7803 4.7 31.2 1.0
N B:GLY417 4.7 34.3 1.0
C02 B:KL7803 4.8 31.2 1.0
C B:CYS415 4.8 25.1 1.0
C07 B:KL7803 4.9 34.9 1.0
N B:VAL416 4.9 29.9 1.0
CD1 B:TRP409 5.0 29.0 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Wed Aug 7 03:20:19 2024

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