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Gadolinium in PDB 7tsi: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine:
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-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine, PDB code: 7tsi 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) 49.11 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.924, 151.386, 107.476, 90, 90.62, 90
R / Rfree (%) 21.7 / 27.7

Other elements in 7tsi:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine (pdb code 7tsi). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 4 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine, PDB code: 7tsi:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 7tsi

Go back to Gadolinium Binding Sites List in 7tsi
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd511

b:138.9
occ:0.91
O4 A:BTB504 2.7 92.1 1.0
O A:HOH604 2.7 58.2 1.0
O6 A:BTB504 2.8 96.6 1.0
O3 A:BTB504 2.8 61.5 1.0
O A:HOH649 2.8 76.5 1.0
O8 A:BTB504 2.8 80.2 1.0
O A:HOH617 2.8 74.6 1.0
N A:BTB504 3.0 83.5 1.0
C4 A:BTB504 3.1 85.1 1.0
C2 A:BTB504 3.3 77.8 1.0
C3 A:BTB504 3.4 67.2 1.0
C6 A:BTB504 3.9 90.6 1.0
C7 A:BTB504 3.9 75.7 1.0
C8 A:BTB504 3.9 72.5 1.0
C5 A:BTB504 3.9 86.4 1.0
OD2 A:ASP384 3.9 75.1 1.0
CG A:ASP384 4.8 69.9 1.0
OD1 A:ASP384 4.8 70.7 1.0
C1 A:BTB504 4.8 68.9 1.0

Gadolinium binding site 2 out of 4 in 7tsi

Go back to Gadolinium Binding Sites List in 7tsi
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd509

b:43.8
occ:1.00
O4 B:BTB504 2.6 42.7 1.0
O B:THR319 2.7 49.1 1.0
N B:BTB504 2.7 37.9 1.0
OE1 B:GLU321 2.7 58.0 1.0
C6 B:BTB504 2.7 37.5 1.0
O B:HOH718 2.7 59.2 1.0
O8 B:BTB504 2.7 51.2 1.0
O3 B:BTB504 2.7 55.7 1.0
O C:HOH603 2.7 56.4 1.0
O6 B:BTB504 2.8 56.5 1.0
C5 B:BTB504 3.2 20.4 1.0
C8 B:BTB504 3.2 41.3 1.0
C2 B:BTB504 3.4 57.3 1.0
C3 B:BTB504 3.5 58.5 1.0
C7 B:BTB504 3.5 34.4 1.0
CD B:GLU321 3.5 51.5 1.0
C4 B:BTB504 3.6 57.3 1.0
C B:THR319 3.6 44.7 1.0
OE2 B:GLU321 3.7 55.3 1.0
CA B:THR319 4.3 40.3 1.0
OD1 C:ASP378 4.3 66.3 1.0
OD2 C:ASP378 4.4 53.4 1.0
O B:HOH622 4.4 46.4 1.0
CB B:THR319 4.5 34.5 1.0
N B:LEU320 4.5 48.4 1.0
N B:GLU321 4.5 35.2 1.0
CA B:LEU320 4.6 34.0 1.0
CG C:ASP378 4.8 48.8 1.0
C1 B:BTB504 4.9 65.4 1.0
CG B:GLU321 4.9 36.6 1.0

Gadolinium binding site 3 out of 4 in 7tsi

Go back to Gadolinium Binding Sites List in 7tsi
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd512

b:80.4
occ:0.63
O3 C:BTB504 2.6 48.2 1.0
O C:HOH601 2.6 54.2 1.0
O4 C:BTB504 2.7 70.8 1.0
O C:HOH686 2.8 70.2 1.0
O6 C:BTB504 2.8 73.3 1.0
O8 C:BTB504 2.8 48.6 1.0
N C:BTB504 2.8 69.1 1.0
C3 C:BTB504 3.2 54.9 1.0
C2 C:BTB504 3.2 69.7 1.0
C6 C:BTB504 3.4 65.3 1.0
C4 C:BTB504 3.4 74.0 1.0
C7 C:BTB504 3.6 64.9 1.0
C5 C:BTB504 3.7 62.3 1.0
C8 C:BTB504 3.8 54.0 1.0
OD2 C:ASP384 4.2 75.4 1.0
OD1 B:ASP378 4.6 76.3 1.0
OD1 C:ASP384 4.7 83.7 1.0
C1 C:BTB504 4.7 61.6 1.0
CG C:ASP384 4.9 71.4 1.0

Gadolinium binding site 4 out of 4 in 7tsi

Go back to Gadolinium Binding Sites List in 7tsi
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd509

b:49.0
occ:1.00
O D:THR319 2.5 44.6 1.0
OE1 D:GLU321 2.6 50.2 1.0
O4 D:BTB504 2.7 55.9 1.0
O3 D:BTB504 2.7 56.3 1.0
O D:HOH699 2.7 64.8 1.0
O8 D:BTB504 2.7 69.1 1.0
N D:BTB504 2.8 70.2 1.0
O6 D:BTB504 2.8 38.9 1.0
C4 D:BTB504 2.9 66.7 1.0
C6 D:BTB504 3.0 41.4 1.0
C2 D:BTB504 3.2 72.8 1.0
C5 D:BTB504 3.4 51.6 1.0
CD D:GLU321 3.5 46.9 1.0
C3 D:BTB504 3.5 65.0 1.0
C8 D:BTB504 3.6 64.2 1.0
OE2 D:GLU321 3.7 52.2 1.0
C D:THR319 3.7 51.8 1.0
C7 D:BTB504 3.7 70.2 1.0
CA D:THR319 4.4 46.5 1.0
CB D:THR319 4.5 45.4 1.0
N D:LEU320 4.6 52.4 1.0
N D:GLU321 4.6 37.2 1.0
C1 D:BTB504 4.7 78.3 1.0
CA D:LEU320 4.7 50.1 1.0
CG D:GLU321 4.8 40.8 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 09:07:47 2023

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