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Iron in PDB 8fgc: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-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-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine, PDB code: 8fgc 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) 39.06 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.098, 111.356, 164.401, 90, 90, 90
R / Rfree (%) 19 / 22.6

Other elements in 8fgc:

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

Iron binding site 1 out of 2 in 8fgc

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

b:40.9
occ:1.00
 FE A:HEM801 0.0 40.9 1.0
ND A:HEM801 2.0 39.5 1.0
NC A:HEM801 2.1 32.9 1.0
NA A:HEM801 2.1 46.1 1.0
NB A:HEM801 2.1 44.9 1.0
SG A:CYS415 2.4 40.6 1.0
C1D A:HEM801 3.1 46.0 1.0
C1C A:HEM801 3.1 35.2 1.0
C4C A:HEM801 3.1 38.1 1.0
C4D A:HEM801 3.1 49.5 1.0
C1B A:HEM801 3.1 47.1 1.0
C1A A:HEM801 3.1 45.0 1.0
C4A A:HEM801 3.1 44.1 1.0
C4B A:HEM801 3.1 51.9 1.0
CB A:CYS415 3.3 35.3 1.0
CHD A:HEM801 3.4 47.7 1.0
CHC A:HEM801 3.4 46.3 1.0
CHB A:HEM801 3.4 37.7 1.0
CHA A:HEM801 3.5 41.5 1.0
CA A:CYS415 4.1 33.7 1.0
C03 A:XVZ803 4.3 48.2 1.0
C3D A:HEM801 4.3 48.2 1.0
C2D A:HEM801 4.3 45.7 1.0
C2C A:HEM801 4.3 41.0 1.0
C3C A:HEM801 4.3 37.3 1.0
C2B A:HEM801 4.3 46.2 1.0
C2A A:HEM801 4.3 46.3 1.0
C3B A:HEM801 4.3 54.7 1.0
C04 A:XVZ803 4.3 42.5 1.0
C3A A:HEM801 4.3 45.2 1.0
NE1 A:TRP409 4.4 38.9 1.0
C07 A:XVZ803 4.6 39.0 1.0
C02 A:XVZ803 4.7 43.7 1.0
N A:GLY417 4.8 38.2 1.0
C05 A:XVZ803 4.8 49.9 1.0
C A:CYS415 4.8 36.2 1.0
N A:VAL416 5.0 45.9 1.0

Iron binding site 2 out of 2 in 8fgc

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

b:39.7
occ:1.00
 FE B:HEM801 0.0 39.7 1.0
ND B:HEM801 2.0 37.4 1.0
NB B:HEM801 2.1 43.2 1.0
NC B:HEM801 2.1 36.2 1.0
NA B:HEM801 2.1 38.6 1.0
SG B:CYS416 2.4 37.9 1.0
C1D B:HEM801 3.0 39.8 1.0
C4C B:HEM801 3.0 33.4 1.0
C4D B:HEM801 3.1 40.9 1.0
C4B B:HEM801 3.1 46.7 1.0
C1B B:HEM801 3.1 45.9 1.0
C4A B:HEM801 3.1 39.1 1.0
C1A B:HEM801 3.1 45.9 1.0
C1C B:HEM801 3.1 38.4 1.0
CB B:CYS416 3.3 36.5 1.0
CHD B:HEM801 3.3 42.8 1.0
CHB B:HEM801 3.5 42.6 1.0
CHC B:HEM801 3.5 46.9 1.0
CHA B:HEM801 3.5 42.6 1.0
CA B:CYS416 4.1 32.5 1.0
C03 B:XVZ803 4.2 48.1 1.0
C2D B:HEM801 4.2 41.9 1.0
C04 B:XVZ803 4.3 40.0 1.0
C3D B:HEM801 4.3 49.2 1.0
C3C B:HEM801 4.3 32.7 1.0
C3B B:HEM801 4.3 47.7 1.0
C2B B:HEM801 4.3 47.5 1.0
C3A B:HEM801 4.3 43.9 1.0
C2A B:HEM801 4.3 49.6 1.0
C2C B:HEM801 4.3 40.0 1.0
NE1 B:TRP410 4.4 38.8 1.0
C07 B:XVZ803 4.5 39.5 1.0
C02 B:XVZ803 4.7 41.1 1.0
C05 B:XVZ803 4.8 47.2 1.0
N B:GLY418 4.8 38.7 1.0
C B:CYS416 4.8 40.5 1.0
N B:VAL417 4.9 33.8 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 03:43:11 2024

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