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Iron in PDB 8fgo: Structure of Human Endothelial 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 Human Endothelial 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 Human Endothelial 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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgo 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) 40.05 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.889, 153.487, 109.036, 90, 90.79, 90
R / Rfree (%) 18.8 / 22.7

Other elements in 8fgo:

The structure of Structure of Human Endothelial 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:

Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Fluorine (F) 8 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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgo). 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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgo:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 8fgo

Go back to Iron Binding Sites List in 8fgo
Iron binding site 1 out of 4 in the Structure of Human Endothelial 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 Human Endothelial 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:Fe501

b:38.3
occ:1.00
 FE A:HEM501 0.0 38.3 1.0
ND A:HEM501 2.1 47.8 1.0
NC A:HEM501 2.1 53.4 1.0
NA A:HEM501 2.1 45.0 1.0
NB A:HEM501 2.1 48.3 1.0
SG A:CYS184 2.2 41.9 1.0
C4D A:HEM501 3.1 52.0 1.0
C1C A:HEM501 3.1 55.2 1.0
C1A A:HEM501 3.1 44.5 1.0
C4C A:HEM501 3.1 62.0 1.0
C1D A:HEM501 3.1 54.1 1.0
C4B A:HEM501 3.1 57.2 1.0
C1B A:HEM501 3.1 50.8 1.0
C4A A:HEM501 3.1 45.1 1.0
CB A:CYS184 3.4 39.6 1.0
CHA A:HEM501 3.4 46.8 1.0
CHD A:HEM501 3.4 58.9 1.0
CHC A:HEM501 3.4 54.7 1.0
CHB A:HEM501 3.5 43.8 1.0
C04 A:XVU503 4.1 71.4 1.0
C03 A:XVU503 4.1 62.2 1.0
CA A:CYS184 4.1 35.3 1.0
C3D A:HEM501 4.3 53.4 1.0
C2C A:HEM501 4.3 54.1 1.0
C2D A:HEM501 4.3 52.8 1.0
C3C A:HEM501 4.3 60.2 1.0
C2A A:HEM501 4.3 45.4 1.0
C3A A:HEM501 4.3 44.8 1.0
C2B A:HEM501 4.3 51.5 1.0
C3B A:HEM501 4.3 56.7 1.0
C07 A:XVU503 4.4 70.7 1.0
NE1 A:TRP178 4.4 51.0 1.0
C05 A:XVU503 4.5 77.4 1.0
C02 A:XVU503 4.5 62.6 1.0
C A:CYS184 4.9 37.8 1.0
N01 A:XVU503 4.9 65.5 1.0
C06 A:XVU503 4.9 72.9 1.0
N A:GLY186 5.0 41.2 1.0

Iron binding site 2 out of 4 in 8fgo

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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-(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 Human Endothelial 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:Fe501

b:25.4
occ:1.00
 FE B:HEM501 0.0 25.4 1.0
NC B:HEM501 2.1 21.2 1.0
ND B:HEM501 2.1 25.8 1.0
NA B:HEM501 2.1 24.2 1.0
NB B:HEM501 2.1 24.9 1.0
SG B:CYS184 2.4 25.5 1.0
C1C B:HEM501 3.1 23.7 1.0
C4D B:HEM501 3.1 26.0 1.0
C4C B:HEM501 3.1 24.3 1.0
C1A B:HEM501 3.1 21.9 1.0
C1D B:HEM501 3.1 25.6 1.0
C1B B:HEM501 3.1 23.9 1.0
C4B B:HEM501 3.1 27.1 1.0
C4A B:HEM501 3.1 26.3 1.0
CB B:CYS184 3.4 23.7 1.0
CHA B:HEM501 3.4 19.8 1.0
CHC B:HEM501 3.4 30.4 1.0
CHB B:HEM501 3.5 21.3 1.0
CHD B:HEM501 3.5 26.9 1.0
C03 B:XVU503 4.1 41.6 1.0
CA B:CYS184 4.1 21.7 1.0
C04 B:XVU503 4.2 56.4 1.0
C3D B:HEM501 4.3 24.4 1.0
C2C B:HEM501 4.3 23.0 1.0
C3C B:HEM501 4.3 25.2 1.0
C2D B:HEM501 4.3 29.4 1.0
C2A B:HEM501 4.3 27.8 1.0
C2B B:HEM501 4.3 27.1 1.0
C3A B:HEM501 4.3 30.3 1.0
C3B B:HEM501 4.3 22.4 1.0
NE1 B:TRP178 4.4 30.5 1.0
C07 B:XVU503 4.4 53.6 1.0
C02 B:XVU503 4.5 41.5 1.0
C05 B:XVU503 4.8 61.6 1.0
N B:GLY186 4.8 29.3 1.0
C B:CYS184 4.9 24.9 1.0
N B:VAL185 5.0 22.5 1.0

Iron binding site 3 out of 4 in 8fgo

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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-(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 3 of Structure of Human Endothelial 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
C:Fe501

b:35.1
occ:1.00
 FE C:HEM501 0.0 35.1 1.0
ND C:HEM501 2.1 37.4 1.0
NB C:HEM501 2.1 40.8 1.0
NA C:HEM501 2.1 36.7 1.0
NC C:HEM501 2.1 37.8 1.0
SG C:CYS184 2.3 35.0 1.0
C1B C:HEM501 3.1 40.6 1.0
C4D C:HEM501 3.1 41.9 1.0
C4B C:HEM501 3.1 40.2 1.0
C1D C:HEM501 3.1 40.2 1.0
C4A C:HEM501 3.1 31.2 1.0
C1A C:HEM501 3.1 37.2 1.0
C1C C:HEM501 3.1 41.5 1.0
C4C C:HEM501 3.1 35.4 1.0
CB C:CYS184 3.4 32.5 1.0
CHB C:HEM501 3.4 33.9 1.0
CHC C:HEM501 3.4 41.3 1.0
CHA C:HEM501 3.4 30.6 1.0
CHD C:HEM501 3.5 40.0 1.0
CA C:CYS184 4.1 35.0 1.0
C03 C:XVU503 4.2 56.9 1.0
C2B C:HEM501 4.3 34.0 1.0
C3B C:HEM501 4.3 40.2 1.0
C04 C:XVU503 4.3 65.8 1.0
C3D C:HEM501 4.3 42.3 1.0
C2D C:HEM501 4.3 36.8 1.0
C3A C:HEM501 4.3 31.1 1.0
C2A C:HEM501 4.3 35.8 1.0
C3C C:HEM501 4.3 33.0 1.0
C2C C:HEM501 4.3 40.7 1.0
NE1 C:TRP178 4.4 44.9 1.0
C07 C:XVU503 4.6 63.5 1.0
C02 C:XVU503 4.6 52.9 1.0
C05 C:XVU503 4.8 70.7 1.0
N C:GLY186 4.8 34.4 1.0
C C:CYS184 4.9 29.6 1.0
CD1 C:TRP178 5.0 37.5 1.0

Iron binding site 4 out of 4 in 8fgo

Go back to Iron Binding Sites List in 8fgo
Iron binding site 4 out of 4 in the Structure of Human Endothelial 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 4 of Structure of Human Endothelial 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
D:Fe501

b:24.7
occ:1.00
 FE D:HEM501 0.0 24.7 1.0
ND D:HEM501 2.1 23.6 1.0
NA D:HEM501 2.1 21.4 1.0
NC D:HEM501 2.1 22.5 1.0
NB D:HEM501 2.2 26.2 1.0
SG D:CYS184 2.3 22.5 1.0
C1D D:HEM501 3.1 23.6 1.0
C4D D:HEM501 3.1 24.3 1.0
C4C D:HEM501 3.1 25.3 1.0
C4A D:HEM501 3.1 22.9 1.0
C1A D:HEM501 3.1 27.4 1.0
C1C D:HEM501 3.1 25.9 1.0
C1B D:HEM501 3.2 26.1 1.0
C4B D:HEM501 3.2 21.1 1.0
CB D:CYS184 3.3 23.6 1.0
CHD D:HEM501 3.4 31.0 1.0
CHA D:HEM501 3.4 24.6 1.0
CHB D:HEM501 3.5 24.9 1.0
CHC D:HEM501 3.5 23.1 1.0
CA D:CYS184 4.0 22.8 1.0
C03 D:XVU503 4.2 35.9 1.0
C04 D:XVU503 4.2 54.5 1.0
C3D D:HEM501 4.3 23.1 1.0
C2D D:HEM501 4.3 24.9 1.0
C3A D:HEM501 4.3 24.1 1.0
C2A D:HEM501 4.3 28.9 1.0
C3C D:HEM501 4.3 23.8 1.0
C2C D:HEM501 4.4 24.6 1.0
NE1 D:TRP178 4.4 25.6 1.0
C2B D:HEM501 4.4 25.6 1.0
C3B D:HEM501 4.4 20.4 1.0
C07 D:XVU503 4.5 53.1 1.0
C02 D:XVU503 4.6 34.5 1.0
C05 D:XVU503 4.8 54.9 1.0
N D:GLY186 4.8 24.7 1.0
C D:CYS184 4.8 23.2 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 03:48:57 2024

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