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Iron in PDB 7uao: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao 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 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.488, 152.846, 108.741, 90, 90.75, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 7uao:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Chlorine (Cl) 5 atoms
Gadolinium (Gd) 4 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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uao). 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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7uao

Go back to Iron Binding Sites List in 7uao
Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:43.9
occ:1.00
 FE A:HEM501 0.0 43.9 1.0
NA A:HEM501 2.1 54.2 1.0
ND A:HEM501 2.1 57.1 1.0
NC A:HEM501 2.1 51.7 1.0
NB A:HEM501 2.1 51.4 1.0
SG A:CYS184 2.3 42.6 1.0
C4D A:HEM501 3.1 55.4 1.0
C4A A:HEM501 3.1 55.1 1.0
C1A A:HEM501 3.1 49.0 1.0
C1B A:HEM501 3.1 58.8 1.0
C1D A:HEM501 3.1 60.5 1.0
C1C A:HEM501 3.1 46.1 1.0
C4B A:HEM501 3.1 51.1 1.0
C4C A:HEM501 3.1 60.2 1.0
CB A:CYS184 3.4 37.6 1.0
CHA A:HEM501 3.4 52.0 1.0
CHB A:HEM501 3.4 59.6 1.0
CHD A:HEM501 3.4 61.8 1.0
CHC A:HEM501 3.5 44.7 1.0
C03 A:M5L503 4.0 47.5 1.0
C04 A:M5L503 4.0 53.1 1.0
C07 A:M5L503 4.1 46.9 1.0
CA A:CYS184 4.1 41.3 1.0
C2B A:HEM501 4.3 48.2 1.0
C3A A:HEM501 4.3 47.4 1.0
C3D A:HEM501 4.3 53.3 1.0
C2A A:HEM501 4.3 47.4 1.0
C2D A:HEM501 4.3 53.1 1.0
C3B A:HEM501 4.3 48.5 1.0
C2C A:HEM501 4.3 55.8 1.0
C3C A:HEM501 4.3 60.2 1.0
NE1 A:TRP178 4.4 47.1 1.0
C02 A:M5L503 4.6 47.3 1.0
C05 A:M5L503 4.6 48.5 1.0
C A:CYS184 4.9 35.2 1.0
N A:GLY186 4.9 46.2 1.0

Iron binding site 2 out of 4 in 7uao

Go back to Iron Binding Sites List in 7uao
Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:28.9
occ:1.00
 FE B:HEM501 0.0 28.9 1.0
ND B:HEM501 2.1 31.6 1.0
NB B:HEM501 2.1 32.6 1.0
NA B:HEM501 2.1 32.2 1.0
NC B:HEM501 2.1 30.9 1.0
SG B:CYS184 2.3 24.0 1.0
C1D B:HEM501 3.1 28.9 1.0
C1B B:HEM501 3.1 31.4 1.0
C4A B:HEM501 3.1 26.5 1.0
C4D B:HEM501 3.1 33.5 1.0
C4C B:HEM501 3.1 30.8 1.0
C4B B:HEM501 3.1 34.0 1.0
C1A B:HEM501 3.1 27.0 1.0
C1C B:HEM501 3.1 34.6 1.0
CB B:CYS184 3.4 26.5 1.0
CHB B:HEM501 3.4 27.8 1.0
CHD B:HEM501 3.4 25.4 1.0
CHA B:HEM501 3.5 24.7 1.0
CHC B:HEM501 3.5 31.7 1.0
C03 B:M5L503 4.0 31.3 1.0
C04 B:M5L503 4.0 37.2 1.0
CA B:CYS184 4.1 33.3 1.0
C07 B:M5L503 4.2 33.0 1.0
C2D B:HEM501 4.3 27.2 1.0
C3D B:HEM501 4.3 36.1 1.0
C2B B:HEM501 4.3 28.6 1.0
C3B B:HEM501 4.3 33.0 1.0
C3A B:HEM501 4.3 30.9 1.0
C2A B:HEM501 4.3 33.7 1.0
C3C B:HEM501 4.3 31.6 1.0
C2C B:HEM501 4.4 29.6 1.0
NE1 B:TRP178 4.4 38.9 1.0
C02 B:M5L503 4.6 24.2 1.0
C05 B:M5L503 4.6 31.4 1.0
N B:GLY186 4.8 34.2 1.0
C B:CYS184 4.9 27.2 1.0

Iron binding site 3 out of 4 in 7uao

Go back to Iron Binding Sites List in 7uao
Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:39.7
occ:1.00
 FE C:HEM501 0.0 39.7 1.0
NB C:HEM501 2.1 43.7 1.0
NC C:HEM501 2.1 48.1 1.0
ND C:HEM501 2.1 48.7 1.0
NA C:HEM501 2.1 46.4 1.0
SG C:CYS184 2.3 38.1 1.0
C4B C:HEM501 3.1 44.2 1.0
C1C C:HEM501 3.1 46.2 1.0
C4D C:HEM501 3.1 48.7 1.0
C1B C:HEM501 3.1 42.2 1.0
C1A C:HEM501 3.1 41.8 1.0
C4C C:HEM501 3.1 42.9 1.0
C4A C:HEM501 3.1 43.3 1.0
C1D C:HEM501 3.1 45.7 1.0
CB C:CYS184 3.3 36.9 1.0
CHC C:HEM501 3.4 33.9 1.0
CHA C:HEM501 3.4 33.5 1.0
CHB C:HEM501 3.5 41.6 1.0
CHD C:HEM501 3.5 39.3 1.0
C03 C:M5L503 4.0 41.1 1.0
CA C:CYS184 4.1 36.6 1.0
C04 C:M5L503 4.1 45.1 1.0
C3B C:HEM501 4.3 47.5 1.0
C2B C:HEM501 4.3 41.4 1.0
C2C C:HEM501 4.3 56.4 1.0
C3D C:HEM501 4.3 42.8 1.0
C3C C:HEM501 4.3 48.2 1.0
C07 C:M5L503 4.3 48.7 1.0
C2A C:HEM501 4.3 49.2 1.0
C3A C:HEM501 4.3 43.7 1.0
C2D C:HEM501 4.3 36.8 1.0
C02 C:M5L503 4.5 41.1 1.0
NE1 C:TRP178 4.5 45.5 1.0
C05 C:M5L503 4.6 50.3 1.0
N C:GLY186 4.8 37.4 1.0
C C:CYS184 4.8 31.3 1.0
N01 C:M5L503 4.9 53.9 1.0
N02 C:M5L503 5.0 40.4 1.0

Iron binding site 4 out of 4 in 7uao

Go back to Iron Binding Sites List in 7uao
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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
NB D:HEM501 2.1 31.4 1.0
ND D:HEM501 2.1 33.5 1.0
NA D:HEM501 2.1 27.1 1.0
NC D:HEM501 2.1 27.5 1.0
SG D:CYS184 2.3 25.0 1.0
C1B D:HEM501 3.0 38.8 1.0
C1D D:HEM501 3.0 29.9 1.0
C4A D:HEM501 3.0 24.7 1.0
C4C D:HEM501 3.1 30.6 1.0
C4D D:HEM501 3.1 29.9 1.0
C1A D:HEM501 3.1 29.3 1.0
C4B D:HEM501 3.1 23.4 1.0
C1C D:HEM501 3.2 26.6 1.0
CHB D:HEM501 3.3 23.3 1.0
CHD D:HEM501 3.4 25.3 1.0
CB D:CYS184 3.4 24.3 1.0
CHA D:HEM501 3.5 25.8 1.0
CHC D:HEM501 3.5 29.1 1.0
C03 D:M5L503 4.1 24.4 1.0
CA D:CYS184 4.1 23.9 1.0
C04 D:M5L503 4.2 35.1 1.0
C2B D:HEM501 4.3 29.5 1.0
C2D D:HEM501 4.3 26.5 1.0
C3D D:HEM501 4.3 34.5 1.0
C3A D:HEM501 4.3 26.7 1.0
C3B D:HEM501 4.3 34.3 1.0
C2A D:HEM501 4.3 35.8 1.0
NE1 D:TRP178 4.4 32.0 1.0
C3C D:HEM501 4.4 30.9 1.0
C2C D:HEM501 4.4 31.9 1.0
C07 D:M5L503 4.4 25.9 1.0
C02 D:M5L503 4.6 27.1 1.0
C05 D:M5L503 4.7 34.0 1.0
N D:GLY186 4.7 25.8 1.0
C D:CYS184 4.9 21.2 1.0
CD1 D:TRP178 5.0 28.7 1.0
N D:VAL185 5.0 27.5 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Fri Aug 9 02:44:39 2024

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