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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Propyl)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)Propyl)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)Propyl)Pyridin-2-Amine, PDB code: 7tsh 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) 39.11 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.798, 152.74, 108.589, 90, 90.72, 90
R / Rfree (%) 21.4 / 27

Other elements in 7tsh:

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

Zinc (Zn) 2 atoms
Chlorine (Cl) 4 atoms
Iron (Fe) 4 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)Propyl)Pyridin-2-Amine (pdb code 7tsh). 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)Propyl)Pyridin-2-Amine, PDB code: 7tsh:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 7tsh

Go back to Gadolinium Binding Sites List in 7tsh
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)Propyl)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)Propyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd510

b:81.0
occ:0.75
 C4 A:BTB504 2.6 81.1 1.0
N A:BTB504 2.6 80.1 1.0
O6 A:BTB504 2.7 78.6 1.0
O A:HOH601 2.7 46.5 1.0
O3 A:BTB504 2.7 52.1 1.0
O4 A:BTB504 2.7 91.8 1.0
O A:HOH662 2.7 67.2 1.0
O8 A:BTB504 2.8 87.2 1.0
O A:HOH616 2.8 63.8 1.0
C2 A:BTB504 2.8 79.4 1.0
C3 A:BTB504 3.1 64.3 1.0
C7 A:BTB504 3.4 74.8 1.0
C6 A:BTB504 3.6 82.1 1.0
C5 A:BTB504 3.6 79.8 1.0
C8 A:BTB504 3.7 80.2 1.0
OD2 A:ASP384 4.3 65.0 1.0
C1 A:BTB504 4.3 86.9 1.0
OD1 A:ASP384 4.5 67.5 1.0
CG A:ASP384 4.9 67.8 1.0

Gadolinium binding site 2 out of 4 in 7tsh

Go back to Gadolinium Binding Sites List in 7tsh
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)Propyl)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)Propyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:52.8
occ:1.00
 O B:THR319 2.5 54.1 1.0
O3 B:BTB504 2.6 53.3 1.0
O4 B:BTB504 2.7 70.2 1.0
N B:BTB504 2.7 50.7 1.0
O C:HOH607 2.7 58.1 1.0
O8 B:BTB504 2.7 47.3 1.0
O B:HOH649 2.7 75.3 1.0
OE1 B:GLU321 2.7 56.9 1.0
O6 B:BTB504 2.7 50.5 1.0
C6 B:BTB504 2.9 36.2 1.0
C8 B:BTB504 3.0 50.5 1.0
C5 B:BTB504 3.3 31.6 1.0
C2 B:BTB504 3.4 71.8 1.0
C7 B:BTB504 3.4 45.7 1.0
C3 B:BTB504 3.5 64.5 1.0
C4 B:BTB504 3.5 75.5 1.0
CD B:GLU321 3.7 55.0 1.0
C B:THR319 3.7 40.9 1.0
OE2 B:GLU321 4.0 57.1 1.0
OD2 C:ASP378 4.5 50.8 1.0
CA B:THR319 4.5 39.6 1.0
OD1 C:ASP378 4.6 53.1 1.0
N B:GLU321 4.6 45.0 1.0
CA B:LEU320 4.6 45.3 1.0
N B:LEU320 4.6 52.7 1.0
CB B:THR319 4.7 42.0 1.0
C1 B:BTB504 4.9 79.2 1.0

Gadolinium binding site 3 out of 4 in 7tsh

Go back to Gadolinium Binding Sites List in 7tsh
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)Propyl)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)Propyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd509

b:78.4
occ:0.76
 O3 C:BTB504 2.5 28.7 1.0
O C:HOH601 2.6 41.7 1.0
N C:BTB504 2.7 69.5 1.0
O4 C:BTB504 2.7 75.7 1.0
O B:HOH726 2.7 61.4 1.0
O6 C:BTB504 2.7 81.0 1.0
O8 C:BTB504 2.7 62.5 1.0
O C:HOH670 2.8 108.7 1.0
C4 C:BTB504 3.1 76.5 1.0
C2 C:BTB504 3.2 66.4 1.0
C3 C:BTB504 3.3 44.0 1.0
C7 C:BTB504 3.5 69.2 1.0
C6 C:BTB504 3.6 72.2 1.0
C5 C:BTB504 3.6 70.0 1.0
C8 C:BTB504 3.7 63.5 1.0
OD2 B:ASP378 4.1 83.3 1.0
OD2 C:ASP384 4.1 66.1 1.0
C1 C:BTB504 4.7 72.9 1.0
OD1 B:ASP378 4.7 85.1 1.0
CG B:ASP378 4.8 70.9 1.0
OD1 C:ASP384 4.8 74.3 1.0
CG C:ASP384 4.9 69.1 1.0

Gadolinium binding site 4 out of 4 in 7tsh

Go back to Gadolinium Binding Sites List in 7tsh
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)Propyl)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)Propyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd509

b:56.4
occ:1.00
 OE1 D:GLU321 2.6 63.9 1.0
O8 D:BTB504 2.6 53.3 1.0
O D:HOH719 2.6 55.9 1.0
O4 D:BTB504 2.6 69.6 1.0
O3 D:BTB504 2.7 68.9 1.0
O D:THR319 2.7 31.7 1.0
N D:BTB504 2.8 77.6 1.0
O6 D:BTB504 3.1 59.3 1.0
C6 D:BTB504 3.3 53.5 1.0
OE2 D:GLU321 3.3 59.2 1.0
CD D:GLU321 3.3 56.2 1.0
C2 D:BTB504 3.4 80.8 1.0
C3 D:BTB504 3.4 78.5 1.0
C7 D:BTB504 3.4 73.3 1.0
C8 D:BTB504 3.5 62.4 1.0
C4 D:BTB504 3.6 77.1 1.0
C5 D:BTB504 3.6 58.3 1.0
C D:THR319 3.9 62.5 1.0
CA D:THR319 4.5 52.8 1.0
CB D:THR319 4.6 50.3 1.0
N D:GLU321 4.7 42.4 1.0
CG D:GLU321 4.8 37.4 1.0
N D:LEU320 4.9 57.6 1.0
C1 D:BTB504 4.9 74.7 1.0
CA D:LEU320 4.9 50.7 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: Sat Aug 10 22:23:23 2024

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