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Iron in PDB 8fgp: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-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- Methoxypyridin-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- Methoxypyridin-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- Methoxypyridin-2-Amine, PDB code: 8fgp 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) 39.25 / 1.88
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.091, 152.185, 108.685, 90, 90.9, 90
R / Rfree (%) 19.1 / 22.9

Other elements in 8fgp:

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

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

Iron binding site 1 out of 4 in 8fgp

Go back to Iron Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:44.8
occ:1.00
 FE A:HEM501 0.0 44.8 1.0
NA A:HEM501 2.0 53.4 1.0
ND A:HEM501 2.1 48.3 1.0
NC A:HEM501 2.1 60.5 1.0
NB A:HEM501 2.1 45.0 1.0
SG A:CYS184 2.3 43.1 1.0
C1A A:HEM501 3.0 46.7 1.0
C4D A:HEM501 3.0 52.9 1.0
C4A A:HEM501 3.1 53.8 1.0
C1D A:HEM501 3.1 62.0 1.0
C1C A:HEM501 3.1 60.3 1.0
C1B A:HEM501 3.1 52.7 1.0
C4C A:HEM501 3.1 64.7 1.0
C4B A:HEM501 3.1 57.0 1.0
CHA A:HEM501 3.4 48.5 1.0
CHC A:HEM501 3.5 60.6 1.0
CHB A:HEM501 3.5 50.4 1.0
CB A:CYS184 3.5 40.3 1.0
CHD A:HEM501 3.5 61.8 1.0
C05 A:XW5503 3.8 55.8 1.0
C04 A:XW5503 3.9 55.5 1.0
C06 A:XW5503 4.2 55.4 1.0
CA A:CYS184 4.2 36.9 1.0
O07 A:XW5503 4.2 57.0 1.0
C2A A:HEM501 4.2 54.4 1.0
C3A A:HEM501 4.3 56.8 1.0
C3D A:HEM501 4.3 60.0 1.0
C2D A:HEM501 4.3 59.1 1.0
C03 A:XW5503 4.3 56.6 1.0
C2B A:HEM501 4.3 54.5 1.0
C2C A:HEM501 4.3 61.7 1.0
C3C A:HEM501 4.3 61.5 1.0
C3B A:HEM501 4.4 57.4 1.0
NE1 A:TRP178 4.5 52.7 1.0
N01 A:XW5503 4.5 48.8 1.0
C02 A:XW5503 4.6 52.0 1.0
C09 A:XW5503 4.8 62.4 1.0
C08 A:XW5503 4.9 65.5 1.0
N A:GLY186 4.9 47.1 1.0
C A:CYS184 5.0 36.2 1.0

Iron binding site 2 out of 4 in 8fgp

Go back to Iron Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:30.5
occ:1.00
 FE B:HEM501 0.0 30.5 1.0
ND B:HEM501 2.0 33.7 1.0
NC B:HEM501 2.1 28.6 1.0
NB B:HEM501 2.1 28.3 1.0
NA B:HEM501 2.1 29.7 1.0
SG B:CYS184 2.4 29.1 1.0
C4C B:HEM501 3.0 26.6 1.0
C1D B:HEM501 3.0 32.0 1.0
C4D B:HEM501 3.1 35.9 1.0
C1B B:HEM501 3.1 28.3 1.0
C4A B:HEM501 3.1 33.3 1.0
C1C B:HEM501 3.1 30.2 1.0
C1A B:HEM501 3.1 26.9 1.0
C4B B:HEM501 3.1 29.5 1.0
CB B:CYS184 3.3 22.4 1.0
CHD B:HEM501 3.4 26.1 1.0
CHB B:HEM501 3.4 30.4 1.0
CHA B:HEM501 3.5 28.1 1.0
CHC B:HEM501 3.5 25.5 1.0
CA B:CYS184 4.0 25.8 1.0
C05 B:XW5503 4.0 38.6 1.0
C04 B:XW5503 4.1 34.2 1.0
C2D B:HEM501 4.3 33.5 1.0
C3D B:HEM501 4.3 35.4 1.0
C3C B:HEM501 4.3 30.1 1.0
C2B B:HEM501 4.3 30.9 1.0
NE1 B:TRP178 4.3 31.2 1.0
C2C B:HEM501 4.3 29.7 1.0
C3B B:HEM501 4.3 27.4 1.0
C3A B:HEM501 4.3 31.9 1.0
C2A B:HEM501 4.3 33.5 1.0
C06 B:XW5503 4.4 44.9 1.0
O07 B:XW5503 4.4 45.9 1.0
C03 B:XW5503 4.4 39.0 1.0
N01 B:XW5503 4.7 33.8 1.0
N B:GLY186 4.7 28.6 1.0
C02 B:XW5503 4.7 32.1 1.0
C B:CYS184 4.8 35.5 1.0
N B:VAL185 4.9 26.1 1.0
C08 B:XW5503 4.9 35.0 1.0
CD1 B:TRP178 5.0 27.9 1.0

Iron binding site 3 out of 4 in 8fgp

Go back to Iron Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:38.1
occ:1.00
 FE C:HEM501 0.0 38.1 1.0
ND C:HEM501 2.1 36.4 1.0
NA C:HEM501 2.1 44.9 1.0
NC C:HEM501 2.1 45.2 1.0
NB C:HEM501 2.1 40.4 1.0
SG C:CYS184 2.4 37.2 1.0
C4D C:HEM501 3.0 40.5 1.0
C1A C:HEM501 3.1 41.3 1.0
C1D C:HEM501 3.1 40.5 1.0
C4B C:HEM501 3.1 42.5 1.0
C1C C:HEM501 3.1 44.7 1.0
C4C C:HEM501 3.1 42.8 1.0
C1B C:HEM501 3.1 40.0 1.0
C4A C:HEM501 3.1 34.7 1.0
CB C:CYS184 3.3 35.7 1.0
CHA C:HEM501 3.4 34.5 1.0
CHC C:HEM501 3.4 39.0 1.0
CHD C:HEM501 3.5 38.4 1.0
CHB C:HEM501 3.5 32.0 1.0
C05 C:XW5503 4.0 45.6 1.0
CA C:CYS184 4.1 37.0 1.0
C04 C:XW5503 4.1 49.6 1.0
C3D C:HEM501 4.3 42.4 1.0
C2D C:HEM501 4.3 34.7 1.0
C3B C:HEM501 4.3 37.8 1.0
C2B C:HEM501 4.3 36.8 1.0
C2A C:HEM501 4.3 47.1 1.0
C06 C:XW5503 4.3 51.7 1.0
C3A C:HEM501 4.3 39.2 1.0
C2C C:HEM501 4.3 46.4 1.0
C3C C:HEM501 4.3 41.7 1.0
C03 C:XW5503 4.4 52.3 1.0
NE1 C:TRP178 4.5 48.6 1.0
O07 C:XW5503 4.5 47.1 1.0
N01 C:XW5503 4.6 49.8 1.0
C02 C:XW5503 4.7 44.7 1.0
C C:CYS184 4.8 32.1 1.0
N C:GLY186 4.9 34.2 1.0
C09 C:XW5503 4.9 62.8 1.0
C08 C:XW5503 5.0 48.9 1.0

Iron binding site 4 out of 4 in 8fgp

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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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:30.4
occ:1.00
 FE D:HEM501 0.0 30.4 1.0
ND D:HEM501 2.0 32.9 1.0
NA D:HEM501 2.1 28.2 1.0
NC D:HEM501 2.1 29.4 1.0
NB D:HEM501 2.1 29.3 1.0
SG D:CYS184 2.3 29.9 1.0
C1D D:HEM501 3.0 38.9 1.0
C4D D:HEM501 3.1 39.2 1.0
C4C D:HEM501 3.1 32.4 1.0
C4A D:HEM501 3.1 31.0 1.0
C1B D:HEM501 3.1 32.1 1.0
C1A D:HEM501 3.1 28.1 1.0
C1C D:HEM501 3.2 29.7 1.0
C4B D:HEM501 3.2 28.9 1.0
CB D:CYS184 3.3 28.2 1.0
CHD D:HEM501 3.4 31.8 1.0
CHB D:HEM501 3.4 29.1 1.0
CHA D:HEM501 3.5 30.1 1.0
CHC D:HEM501 3.5 28.8 1.0
CA D:CYS184 4.0 29.4 1.0
C05 D:XW5503 4.0 42.6 1.0
C04 D:XW5503 4.0 42.1 1.0
C2D D:HEM501 4.2 39.4 1.0
C3D D:HEM501 4.2 36.5 1.0
C2B D:HEM501 4.3 29.3 1.0
C3A D:HEM501 4.3 30.7 1.0
C3C D:HEM501 4.3 32.0 1.0
C2A D:HEM501 4.3 31.9 1.0
O07 D:XW5503 4.4 48.3 1.0
C2C D:HEM501 4.4 29.5 1.0
C3B D:HEM501 4.4 30.8 1.0
C03 D:XW5503 4.4 40.0 1.0
NE1 D:TRP178 4.4 32.6 1.0
C06 D:XW5503 4.4 48.2 1.0
N01 D:XW5503 4.7 34.5 1.0
C02 D:XW5503 4.7 32.0 1.0
N D:GLY186 4.7 27.9 1.0
C D:CYS184 4.8 27.9 1.0
N D:VAL185 4.9 26.2 1.0
C08 D:XW5503 5.0 40.6 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 03:50:44 2024

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