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Iron in PDB 8fga: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fga 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) 39.07 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.984, 111.159, 164.702, 90, 90, 90
R / Rfree (%) 18.3 / 22

Other elements in 8fga:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

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

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fga). 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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fga:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 8fga

Go back to Iron Binding Sites List in 8fga
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:36.6
occ:1.00
 FE A:HEM801 0.0 36.6 1.0
ND A:HEM801 2.0 35.2 1.0
NB A:HEM801 2.1 42.0 1.0
NC A:HEM801 2.1 29.7 1.0
NA A:HEM801 2.1 40.6 1.0
SG A:CYS415 2.3 37.1 1.0
C1B A:HEM801 3.1 41.1 1.0
C1D A:HEM801 3.1 41.3 1.0
C4B A:HEM801 3.1 43.8 1.0
C4D A:HEM801 3.1 40.7 1.0
C1C A:HEM801 3.1 29.8 1.0
C4C A:HEM801 3.1 36.5 1.0
C4A A:HEM801 3.1 37.8 1.0
C1A A:HEM801 3.2 35.0 1.0
CB A:CYS415 3.3 31.9 1.0
CHC A:HEM801 3.4 31.4 1.0
CHB A:HEM801 3.4 40.9 1.0
CHD A:HEM801 3.4 37.8 1.0
CHA A:HEM801 3.5 35.9 1.0
CA A:CYS415 4.1 29.9 1.0
C2B A:HEM801 4.3 41.7 1.0
C3D A:HEM801 4.3 43.1 1.0
C2D A:HEM801 4.3 39.5 1.0
C3B A:HEM801 4.3 42.6 1.0
C2C A:HEM801 4.3 35.5 1.0
C3C A:HEM801 4.3 34.3 1.0
C3A A:HEM801 4.4 37.3 1.0
C2A A:HEM801 4.4 45.9 1.0
NE1 A:TRP409 4.4 36.7 1.0
C03 A:XVU803 4.5 36.6 1.0
C04 A:XVU803 4.5 40.9 1.0
N A:GLY417 4.8 34.3 1.0
C02 A:XVU803 4.8 45.0 1.0
F12 A:XVU803 4.8 66.0 1.0
C A:CYS415 4.8 33.4 1.0
C05 A:XVU803 4.8 42.3 1.0
N A:VAL416 4.9 39.9 1.0
C07 A:XVU803 4.9 36.2 1.0

Iron binding site 2 out of 2 in 8fga

Go back to Iron Binding Sites List in 8fga
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:35.7
occ:1.00
 FE B:HEM801 0.0 35.7 1.0
ND B:HEM801 2.0 28.8 1.0
NC B:HEM801 2.1 39.2 1.0
NB B:HEM801 2.1 34.7 1.0
NA B:HEM801 2.1 37.2 1.0
SG B:CYS415 2.4 34.7 1.0
C1D B:HEM801 3.0 37.5 1.0
C4C B:HEM801 3.1 40.5 1.0
C4B B:HEM801 3.1 42.3 1.0
C1C B:HEM801 3.1 37.4 1.0
C1B B:HEM801 3.1 42.8 1.0
C4D B:HEM801 3.1 32.5 1.0
C4A B:HEM801 3.1 33.9 1.0
C1A B:HEM801 3.1 42.5 1.0
CB B:CYS415 3.3 32.2 1.0
CHD B:HEM801 3.4 39.2 1.0
CHC B:HEM801 3.4 38.5 1.0
CHB B:HEM801 3.5 34.5 1.0
CHA B:HEM801 3.5 31.7 1.0
CA B:CYS415 4.1 29.5 1.0
C2D B:HEM801 4.3 38.5 1.0
C3D B:HEM801 4.3 37.7 1.0
C3B B:HEM801 4.3 40.9 1.0
C3C B:HEM801 4.3 37.1 1.0
C2B B:HEM801 4.3 44.8 1.0
C2C B:HEM801 4.3 34.8 1.0
NE1 B:TRP409 4.3 34.6 1.0
C3A B:HEM801 4.4 41.5 1.0
C2A B:HEM801 4.4 44.9 1.0
C04 B:XVU803 4.4 44.1 1.0
C03 B:XVU803 4.4 39.3 1.0
F12 B:XVU803 4.6 67.7 1.0
C05 B:XVU803 4.7 45.2 1.0
C07 B:XVU803 4.8 43.8 1.0
C02 B:XVU803 4.8 40.2 1.0
N B:GLY417 4.8 39.8 1.0
C B:CYS415 4.8 34.7 1.0
N B:VAL416 4.9 32.9 1.0
CD1 B:TRP409 5.0 36.0 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Sat Aug 10 03:42:08 2024

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