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Iron in PDB 8fgs: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgs 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) 38.75 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.52, 153.104, 108.745, 90, 90.7, 90
R / Rfree (%) 18.4 / 21.8

Other elements in 8fgs:

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

Chlorine (Cl) 4 atoms
Fluorine (F) 8 atoms
Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgs:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 8fgs

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Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:38.6
occ:1.00
 FE A:HEM501 0.0 38.6 1.0
NA A:HEM501 2.0 45.1 1.0
ND A:HEM501 2.1 45.0 1.0
NB A:HEM501 2.1 42.9 1.0
NC A:HEM501 2.1 47.0 1.0
SG A:CYS184 2.3 38.3 1.0
C1A A:HEM501 3.0 49.0 1.0
C4D A:HEM501 3.0 51.9 1.0
C4A A:HEM501 3.1 48.5 1.0
C1B A:HEM501 3.1 51.5 1.0
C1D A:HEM501 3.1 51.6 1.0
C4B A:HEM501 3.1 48.8 1.0
C1C A:HEM501 3.1 49.2 1.0
C4C A:HEM501 3.2 51.2 1.0
CHA A:HEM501 3.3 45.9 1.0
CB A:CYS184 3.4 37.4 1.0
CHB A:HEM501 3.5 48.4 1.0
CHC A:HEM501 3.5 43.7 1.0
CHD A:HEM501 3.5 54.9 1.0
C04 A:XVF503 4.1 56.9 1.0
C03 A:XVF503 4.1 49.6 1.0
CA A:CYS184 4.2 33.5 1.0
C2A A:HEM501 4.2 48.1 1.0
C3A A:HEM501 4.3 46.8 1.0
C3D A:HEM501 4.3 56.2 1.0
C2D A:HEM501 4.3 52.4 1.0
C2B A:HEM501 4.3 46.6 1.0
C3B A:HEM501 4.4 46.1 1.0
C2C A:HEM501 4.4 50.1 1.0
C07 A:XVF503 4.4 56.9 1.0
C3C A:HEM501 4.4 50.9 1.0
NE1 A:TRP178 4.4 46.3 1.0
C05 A:XVF503 4.4 70.3 1.0
C02 A:XVF503 4.5 49.9 1.0
C06 A:XVF503 4.8 67.3 1.0
N01 A:XVF503 4.8 56.5 1.0
C A:CYS184 5.0 35.4 1.0
N A:GLY186 5.0 31.9 1.0

Iron binding site 2 out of 4 in 8fgs

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Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:27.4
occ:1.00
 FE B:HEM501 0.0 27.4 1.0
ND B:HEM501 2.0 30.5 1.0
NA B:HEM501 2.1 31.2 1.0
NC B:HEM501 2.1 23.9 1.0
NB B:HEM501 2.1 31.2 1.0
SG B:CYS184 2.4 27.1 1.0
C1D B:HEM501 3.1 29.7 1.0
C4A B:HEM501 3.1 30.4 1.0
C4D B:HEM501 3.1 31.2 1.0
C1A B:HEM501 3.1 26.8 1.0
C1C B:HEM501 3.1 27.2 1.0
C4C B:HEM501 3.1 26.7 1.0
C1B B:HEM501 3.1 32.4 1.0
C4B B:HEM501 3.1 34.5 1.0
CHD B:HEM501 3.4 31.5 1.0
CHB B:HEM501 3.4 27.1 1.0
CB B:CYS184 3.4 23.8 1.0
CHC B:HEM501 3.5 29.0 1.0
CHA B:HEM501 3.5 25.6 1.0
C03 B:XVF503 4.1 26.7 1.0
CA B:CYS184 4.1 25.6 1.0
F16 B:XVF503 4.2 56.1 1.0
C2D B:HEM501 4.3 29.6 1.0
C3D B:HEM501 4.3 28.3 1.0
C2A B:HEM501 4.3 34.3 1.0
C3A B:HEM501 4.3 31.3 1.0
NE1 B:TRP178 4.3 30.8 1.0
C2C B:HEM501 4.3 24.5 1.0
C3C B:HEM501 4.3 26.6 1.0
C2B B:HEM501 4.3 34.2 1.0
C04 B:XVF503 4.3 34.2 1.0
C3B B:HEM501 4.3 33.4 1.0
C07 B:XVF503 4.5 25.0 1.0
C02 B:XVF503 4.6 30.5 1.0
N B:GLY186 4.8 27.7 1.0
C B:CYS184 4.9 24.8 1.0
CD1 B:TRP178 5.0 29.1 1.0

Iron binding site 3 out of 4 in 8fgs

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Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:36.6
occ:1.00
 FE C:HEM501 0.0 36.6 1.0
ND C:HEM501 2.1 37.7 1.0
NB C:HEM501 2.1 41.3 1.0
NC C:HEM501 2.1 41.9 1.0
NA C:HEM501 2.1 37.4 1.0
SG C:CYS184 2.3 35.7 1.0
C4D C:HEM501 3.0 42.8 1.0
C4B C:HEM501 3.1 44.1 1.0
C1C C:HEM501 3.1 45.9 1.0
C1D C:HEM501 3.1 40.0 1.0
C1A C:HEM501 3.1 38.1 1.0
C1B C:HEM501 3.1 39.9 1.0
C4C C:HEM501 3.1 41.8 1.0
C4A C:HEM501 3.2 34.5 1.0
CB C:CYS184 3.4 35.5 1.0
CHC C:HEM501 3.4 40.7 1.0
CHA C:HEM501 3.4 35.1 1.0
CHD C:HEM501 3.5 39.1 1.0
CHB C:HEM501 3.5 32.4 1.0
CA C:CYS184 4.1 32.8 1.0
C03 C:XVF503 4.2 46.2 1.0
C3D C:HEM501 4.3 40.8 1.0
C3B C:HEM501 4.3 40.7 1.0
C2D C:HEM501 4.3 34.7 1.0
C2B C:HEM501 4.3 40.4 1.0
C2C C:HEM501 4.3 48.0 1.0
C04 C:XVF503 4.3 52.6 1.0
C3C C:HEM501 4.3 41.4 1.0
C2A C:HEM501 4.3 46.2 1.0
C3A C:HEM501 4.4 34.1 1.0
NE1 C:TRP178 4.4 38.3 1.0
C07 C:XVF503 4.6 51.4 1.0
C02 C:XVF503 4.6 43.8 1.0
N C:GLY186 4.8 35.1 1.0
C C:CYS184 4.9 32.7 1.0
C05 C:XVF503 4.9 66.4 1.0
N C:VAL185 5.0 32.3 1.0
CD1 C:TRP178 5.0 36.4 1.0

Iron binding site 4 out of 4 in 8fgs

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Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)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 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:26.0
occ:1.00
 FE D:HEM501 0.0 26.0 1.0
ND D:HEM501 2.0 27.4 1.0
NA D:HEM501 2.1 27.9 1.0
NB D:HEM501 2.1 24.7 1.0
NC D:HEM501 2.1 24.3 1.0
SG D:CYS184 2.4 27.2 1.0
C4D D:HEM501 3.0 27.7 1.0
C4A D:HEM501 3.0 27.1 1.0
C1A D:HEM501 3.1 31.6 1.0
C1D D:HEM501 3.1 29.2 1.0
C4C D:HEM501 3.1 26.4 1.0
C1B D:HEM501 3.1 29.3 1.0
C4B D:HEM501 3.1 24.8 1.0
C1C D:HEM501 3.1 30.0 1.0
CB D:CYS184 3.4 25.2 1.0
CHB D:HEM501 3.4 26.1 1.0
CHA D:HEM501 3.4 29.2 1.0
CHD D:HEM501 3.5 27.1 1.0
CHC D:HEM501 3.5 29.9 1.0
CA D:CYS184 4.1 23.6 1.0
C03 D:XVF503 4.2 27.2 1.0
C3D D:HEM501 4.3 28.3 1.0
C3A D:HEM501 4.3 35.2 1.0
C2A D:HEM501 4.3 34.6 1.0
C2D D:HEM501 4.3 32.4 1.0
F16 D:XVF503 4.3 65.1 1.0
NE1 D:TRP178 4.3 27.4 1.0
C2B D:HEM501 4.3 28.0 1.0
C3C D:HEM501 4.3 27.2 1.0
C2C D:HEM501 4.4 27.6 1.0
C3B D:HEM501 4.4 24.4 1.0
C04 D:XVF503 4.4 32.3 1.0
C07 D:XVF503 4.6 24.3 1.0
N D:GLY186 4.7 25.4 1.0
C02 D:XVF503 4.7 31.1 1.0
C D:CYS184 4.8 27.6 1.0
N D:VAL185 5.0 29.4 1.0
CD1 D:TRP178 5.0 28.5 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 03:53:25 2024

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