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Iron in PDB 7tsm: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride, PDB code: 7tsm 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) 39.10 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.678, 153.119, 108.794, 90, 90.66, 90
R / Rfree (%) 19.9 / 23.7

Other elements in 7tsm:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Chlorine (Cl) 4 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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride (pdb code 7tsm). 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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride, PDB code: 7tsm:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7tsm

Go back to Iron Binding Sites List in 7tsm
Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:46.9
occ:1.00
FE A:HEM501 0.0 46.9 1.0
ND A:HEM501 2.1 50.6 1.0
NA A:HEM501 2.1 49.9 1.0
NB A:HEM501 2.1 46.3 1.0
NC A:HEM501 2.1 53.4 1.0
SG A:CYS184 2.3 44.2 1.0
C4D A:HEM501 3.1 46.7 1.0
C1A A:HEM501 3.1 49.8 1.0
C1C A:HEM501 3.1 56.2 1.0
C4B A:HEM501 3.1 50.9 1.0
C1B A:HEM501 3.1 50.9 1.0
C1D A:HEM501 3.1 54.6 1.0
C4C A:HEM501 3.1 59.0 1.0
C4A A:HEM501 3.1 50.8 1.0
CHA A:HEM501 3.4 44.5 1.0
CHC A:HEM501 3.4 49.8 1.0
CB A:CYS184 3.5 46.1 1.0
CHD A:HEM501 3.5 56.5 1.0
CHB A:HEM501 3.5 44.9 1.0
C04 A:K90503 3.8 51.2 1.0
C03 A:K90503 3.9 46.9 1.0
C07 A:K90503 4.0 48.3 1.0
C05 A:K90503 4.1 60.9 1.0
CA A:CYS184 4.2 40.5 1.0
C3D A:HEM501 4.3 56.3 1.0
C2D A:HEM501 4.3 56.4 1.0
C2B A:HEM501 4.3 46.1 1.0
C3B A:HEM501 4.3 51.9 1.0
C2A A:HEM501 4.3 51.3 1.0
C2C A:HEM501 4.3 52.5 1.0
C3C A:HEM501 4.3 57.4 1.0
C3A A:HEM501 4.3 45.9 1.0
C02 A:K90503 4.4 50.0 1.0
NE1 A:TRP178 4.5 51.1 1.0
C06 A:K90503 4.6 57.3 1.0
N01 A:K90503 4.7 43.1 1.0
C A:CYS184 5.0 42.2 1.0
N A:GLY186 5.0 41.6 1.0

Iron binding site 2 out of 4 in 7tsm

Go back to Iron Binding Sites List in 7tsm
Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:32.3
occ:1.00
FE B:HEM501 0.0 32.3 1.0
NA B:HEM501 2.1 31.8 1.0
ND B:HEM501 2.1 29.1 1.0
NC B:HEM501 2.1 31.2 1.0
NB B:HEM501 2.1 34.2 1.0
SG B:CYS184 2.4 30.2 1.0
C1A B:HEM501 3.1 30.2 1.0
C4D B:HEM501 3.1 38.8 1.0
C1D B:HEM501 3.1 31.0 1.0
C1C B:HEM501 3.1 32.4 1.0
C4A B:HEM501 3.1 37.1 1.0
C4C B:HEM501 3.1 31.8 1.0
C1B B:HEM501 3.1 32.8 1.0
C4B B:HEM501 3.1 37.2 1.0
CB B:CYS184 3.4 29.7 1.0
CHB B:HEM501 3.4 28.6 1.0
CHA B:HEM501 3.4 28.6 1.0
CHD B:HEM501 3.5 31.2 1.0
CHC B:HEM501 3.5 31.8 1.0
C04 B:K90503 4.0 33.6 1.0
C03 B:K90503 4.0 34.6 1.0
CA B:CYS184 4.1 29.2 1.0
C07 B:K90503 4.3 30.2 1.0
C2D B:HEM501 4.3 32.9 1.0
C3D B:HEM501 4.3 32.6 1.0
C2C B:HEM501 4.3 31.2 1.0
C2A B:HEM501 4.3 34.8 1.0
C2B B:HEM501 4.3 32.4 1.0
C3A B:HEM501 4.3 33.7 1.0
C3C B:HEM501 4.3 30.1 1.0
NE1 B:TRP178 4.3 32.6 1.0
C3B B:HEM501 4.3 31.3 1.0
C05 B:K90503 4.4 32.5 1.0
C02 B:K90503 4.4 32.2 1.0
N01 B:K90503 4.8 33.1 1.0
C06 B:K90503 4.8 42.2 1.0
N B:GLY186 4.8 36.9 1.0
C B:CYS184 4.9 31.4 1.0
CD1 B:TRP178 5.0 30.0 1.0

Iron binding site 3 out of 4 in 7tsm

Go back to Iron Binding Sites List in 7tsm
Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:40.7
occ:1.00
FE C:HEM501 0.0 40.7 1.0
NC C:HEM501 2.1 44.1 1.0
NB C:HEM501 2.1 37.9 1.0
ND C:HEM501 2.1 43.9 1.0
NA C:HEM501 2.1 42.8 1.0
SG C:CYS184 2.3 42.3 1.0
C1C C:HEM501 3.0 43.1 1.0
C4B C:HEM501 3.1 42.7 1.0
C1B C:HEM501 3.1 39.8 1.0
C4C C:HEM501 3.1 42.2 1.0
C1D C:HEM501 3.1 43.7 1.0
C4D C:HEM501 3.1 44.8 1.0
C4A C:HEM501 3.1 41.7 1.0
C1A C:HEM501 3.1 41.6 1.0
CHC C:HEM501 3.4 40.6 1.0
CB C:CYS184 3.4 35.2 1.0
CHD C:HEM501 3.5 41.2 1.0
CHB C:HEM501 3.5 36.6 1.0
CHA C:HEM501 3.5 35.1 1.0
C04 C:K90503 3.9 46.0 1.0
C03 C:K90503 3.9 45.0 1.0
CA C:CYS184 4.2 41.1 1.0
C07 C:K90503 4.2 48.7 1.0
C3B C:HEM501 4.3 42.2 1.0
C2C C:HEM501 4.3 43.9 1.0
C2B C:HEM501 4.3 37.4 1.0
C3C C:HEM501 4.3 38.8 1.0
C2D C:HEM501 4.3 38.2 1.0
C3D C:HEM501 4.3 45.4 1.0
C05 C:K90503 4.3 48.2 1.0
C3A C:HEM501 4.4 39.5 1.0
C2A C:HEM501 4.4 46.5 1.0
NE1 C:TRP178 4.4 47.6 1.0
C02 C:K90503 4.4 43.7 1.0
C06 C:K90503 4.8 52.6 1.0
N01 C:K90503 4.8 46.7 1.0
N C:GLY186 4.9 41.2 1.0
C C:CYS184 4.9 35.5 1.0
CD1 C:TRP178 5.0 47.5 1.0

Iron binding site 4 out of 4 in 7tsm

Go back to Iron Binding Sites List in 7tsm
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:30.5
occ:1.00
FE D:HEM501 0.0 30.5 1.0
NA D:HEM501 2.1 32.7 1.0
ND D:HEM501 2.1 30.9 1.0
NC D:HEM501 2.1 29.0 1.0
NB D:HEM501 2.1 26.3 1.0
SG D:CYS184 2.3 31.2 1.0
C4A D:HEM501 3.0 34.5 1.0
C1D D:HEM501 3.0 30.2 1.0
C4D D:HEM501 3.1 28.4 1.0
C4C D:HEM501 3.1 32.4 1.0
C1A D:HEM501 3.1 33.6 1.0
C1B D:HEM501 3.1 32.8 1.0
C1C D:HEM501 3.2 33.0 1.0
C4B D:HEM501 3.2 30.7 1.0
CB D:CYS184 3.3 31.7 1.0
CHD D:HEM501 3.4 30.8 1.0
CHB D:HEM501 3.4 32.6 1.0
CHA D:HEM501 3.5 27.5 1.0
CHC D:HEM501 3.5 31.9 1.0
C04 D:K90503 3.9 29.7 1.0
C03 D:K90503 4.0 27.7 1.0
CA D:CYS184 4.1 26.2 1.0
C07 D:K90503 4.2 25.7 1.0
C2D D:HEM501 4.3 28.6 1.0
C3A D:HEM501 4.3 34.1 1.0
C3D D:HEM501 4.3 32.4 1.0
C2A D:HEM501 4.3 38.2 1.0
C3C D:HEM501 4.3 31.0 1.0
NE1 D:TRP178 4.3 28.9 1.0
C05 D:K90503 4.3 35.5 1.0
C2B D:HEM501 4.4 28.4 1.0
C2C D:HEM501 4.4 31.4 1.0
C3B D:HEM501 4.4 29.2 1.0
C02 D:K90503 4.5 31.0 1.0
N D:GLY186 4.7 31.0 1.0
C06 D:K90503 4.8 41.1 1.0
C D:CYS184 4.8 30.1 1.0
N01 D:K90503 4.9 34.0 1.0
CD1 D:TRP178 5.0 28.4 1.0
N D:VAL185 5.0 32.1 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: Wed Apr 5 05:21:36 2023

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