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Gadolinium in PDB 5uo9: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.87 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.376, 152.087, 108.219, 90.00, 90.59, 90.00
R / Rfree (%) 21.2 / 27.6

Other elements in 5uo9:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Calcium (Ca) 1 atom
Chlorine (Cl) 5 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine (pdb code 5uo9). 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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 5uo9

Go back to Gadolinium Binding Sites List in 5uo9
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd509

b:0.9
occ:0.75
 O3 A:BTB504 2.7 85.3 1.0
O8 A:BTB504 2.7 96.8 1.0
O4 A:BTB504 2.8 82.0 1.0
N A:BTB504 3.0 85.0 1.0
C4 A:BTB504 3.2 84.9 1.0
C8 A:BTB504 3.4 93.2 1.0
C2 A:BTB504 3.4 85.4 1.0
C3 A:BTB504 3.6 87.1 1.0
O A:HOH648 3.6 57.1 1.0
C7 A:BTB504 3.7 89.0 1.0
OD2 A:ASP384 3.9 79.5 1.0
O6 A:BTB504 4.0 75.0 1.0
C5 A:BTB504 4.0 81.5 1.0
C6 A:BTB504 4.6 75.7 1.0
CG A:ASP384 4.8 78.1 1.0
OD1 A:ASP384 4.9 82.5 1.0
C1 A:BTB504 4.9 84.6 1.0

Gadolinium binding site 2 out of 4 in 5uo9

Go back to Gadolinium Binding Sites List in 5uo9
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd509

b:52.8
occ:1.00
 O C:HOH602 2.6 52.3 1.0
O B:HOH646 2.6 50.8 1.0
O3 B:BTB504 2.7 72.4 1.0
O4 B:BTB504 2.7 51.6 1.0
N B:BTB504 2.7 55.2 1.0
OE1 B:GLU321 2.7 52.2 1.0
O6 B:BTB504 2.8 60.3 1.0
O B:THR319 2.8 69.9 1.0
O8 B:BTB504 2.8 45.0 1.0
C6 B:BTB504 3.1 54.3 1.0
C8 B:BTB504 3.1 35.8 1.0
C2 B:BTB504 3.4 67.6 1.0
C7 B:BTB504 3.4 40.7 1.0
C5 B:BTB504 3.5 52.1 1.0
C4 B:BTB504 3.5 64.0 1.0
C3 B:BTB504 3.6 72.9 1.0
C B:THR319 3.7 58.9 1.0
CD B:GLU321 3.8 56.6 1.0
OE2 B:GLU321 4.2 57.6 1.0
N B:LEU320 4.4 58.6 1.0
CA B:LEU320 4.4 53.4 1.0
CA B:THR319 4.5 51.5 1.0
N B:GLU321 4.5 49.4 1.0
OD1 C:ASP378 4.6 44.0 1.0
OD2 C:ASP378 4.6 53.6 1.0
O C:HOH659 4.8 48.9 1.0
C1 B:BTB504 4.9 69.7 1.0
CB B:THR319 4.9 44.3 1.0

Gadolinium binding site 3 out of 4 in 5uo9

Go back to Gadolinium Binding Sites List in 5uo9
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd508

b:0.6
occ:0.75
 O3 B:BTB510 2.6 40.0 1.0
N B:BTB510 2.9 78.5 1.0
C6 B:BTB510 3.3 83.8 1.0
C5 B:BTB510 3.4 82.7 1.0
C8 B:BTB510 3.5 76.6 1.0
O4 B:BTB510 3.5 66.9 1.0
C3 B:BTB510 3.6 52.8 1.0
OD2 C:ASP384 3.6 75.5 1.0
C2 B:BTB510 3.7 67.0 1.0
C7 B:BTB510 3.7 78.2 1.0
O8 B:BTB510 3.8 74.3 1.0
O6 B:BTB510 3.8 83.8 1.0
C4 B:BTB510 4.2 65.8 1.0
CG C:ASP384 4.7 71.2 1.0
O4 B:BTB507 5.0 83.7 1.0

Gadolinium binding site 4 out of 4 in 5uo9

Go back to Gadolinium Binding Sites List in 5uo9
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd507

b:51.2
occ:1.00
 O D:HOH602 2.5 27.7 1.0
O D:THR319 2.6 51.7 1.0
OE1 D:GLU321 2.6 68.4 1.0
O4 D:BTB504 2.7 49.6 1.0
O3 D:BTB504 2.7 68.3 1.0
O6 D:BTB504 2.7 65.3 1.0
CL D:CL510 2.7 79.2 1.0
O8 D:BTB504 2.8 52.7 1.0
N D:BTB504 2.9 63.5 1.0
C4 D:BTB504 3.2 65.8 1.0
C7 D:BTB504 3.3 50.0 1.0
OE2 D:GLU321 3.3 63.5 1.0
C8 D:BTB504 3.3 46.8 1.0
CD D:GLU321 3.3 63.2 1.0
C2 D:BTB504 3.4 71.9 1.0
C3 D:BTB504 3.6 70.4 1.0
C D:THR319 3.8 54.6 1.0
C6 D:BTB504 3.8 66.1 1.0
C5 D:BTB504 3.9 62.5 1.0
CA D:THR319 4.5 48.9 1.0
CB D:THR319 4.7 47.0 1.0
N D:GLU321 4.7 46.0 1.0
N D:LEU320 4.8 57.4 1.0
CA D:LEU320 4.8 49.3 1.0
CG D:GLU321 4.8 50.3 1.0
C1 D:BTB504 4.9 77.9 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Sat Aug 10 21:51:39 2024

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