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Gadolinium in PDB 6pou: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pou 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) 79.61 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 109.923, 153.549, 175.089, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 24.3

Other elements in 6pou:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 6 atoms
Zinc (Zn) 9 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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pou). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 8 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pou:
Jump to Gadolinium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Gadolinium binding site 1 out of 8 in 6pou

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Gadolinium binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd507

b:81.6
occ:1.00
O4 A:BTB504 2.7 73.2 1.0
O A:HOH608 2.8 48.0 1.0
O8 A:BTB504 2.8 73.2 1.0
O A:HOH699 2.8 56.1 1.0
O3 A:BTB504 2.8 46.6 1.0
N A:BTB504 2.9 70.9 1.0
O6 A:BTB504 3.1 71.8 1.0
O F:HOH1064 3.3 49.3 1.0
C2 A:BTB504 3.4 70.6 1.0
C6 A:BTB504 3.5 68.3 1.0
C3 A:BTB504 3.5 67.3 1.0
C4 A:BTB504 3.5 68.6 1.0
C5 A:BTB504 3.6 61.6 1.0
C7 A:BTB504 3.8 61.4 1.0
C8 A:BTB504 3.8 61.6 1.0
OD1 A:ASP384 4.3 65.5 1.0
OD2 F:ASP378 4.5 73.2 1.0
OD2 A:ASP384 4.7 69.8 1.0
OD1 F:ASP378 4.8 56.7 1.0
C1 A:BTB504 4.9 77.7 1.0
CG A:ASP384 5.0 58.4 1.0

Gadolinium binding site 2 out of 8 in 6pou

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Gadolinium binding site 2 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd508

b:36.5
occ:1.00
O3 A:BTB509 2.7 42.8 1.0
OE1 A:GLU156 2.7 49.5 1.0
O4 A:BTB509 2.7 53.1 1.0
N A:BTB509 2.7 61.7 1.0
O6 A:BTB509 2.7 56.9 1.0
O8 A:BTB509 2.7 35.9 1.0
OE1 A:GLN164 2.8 31.5 1.0
OE2 A:GLU156 3.2 37.6 1.0
CD A:GLU156 3.3 40.1 1.0
C2 A:BTB509 3.3 63.6 1.0
C4 A:BTB509 3.4 60.1 1.0
C3 A:BTB509 3.4 54.0 1.0
C7 A:BTB509 3.5 52.8 1.0
C8 A:BTB509 3.6 44.1 1.0
C6 A:BTB509 3.7 63.0 1.0
C5 A:BTB509 3.7 56.8 1.0
CD A:GLN164 3.9 44.7 1.0
CB A:GLN164 4.5 28.6 1.0
O A:HOH629 4.5 51.9 1.0
CG A:GLN164 4.5 35.6 1.0
C1 A:BTB509 4.8 71.7 1.0
CG A:GLU156 4.8 40.7 1.0

Gadolinium binding site 3 out of 8 in 6pou

Go back to Gadolinium Binding Sites List in 6pou
Gadolinium binding site 3 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:38.4
occ:1.00
O4 B:BTB504 2.6 51.7 1.0
O B:THR319 2.6 44.1 1.0
O B:HOH679 2.6 39.7 1.0
O3 B:BTB504 2.6 53.0 1.0
O8 B:BTB504 2.7 49.3 1.0
OE1 B:GLU321 2.7 41.8 1.0
N B:BTB504 2.7 65.5 1.0
O6 B:BTB504 2.7 30.6 1.0
C6 B:BTB504 2.9 32.0 1.0
C5 B:BTB504 3.3 40.5 1.0
C2 B:BTB504 3.4 73.1 1.0
C4 B:BTB504 3.5 67.0 1.0
C3 B:BTB504 3.6 68.7 1.0
C8 B:BTB504 3.6 58.4 1.0
C7 B:BTB504 3.6 61.1 1.0
CD B:GLU321 3.7 59.6 1.0
C B:THR319 3.8 47.8 1.0
OE2 B:GLU321 4.0 67.4 1.0
O B:HOH738 4.4 46.3 1.0
CA B:THR319 4.5 46.4 1.0
N B:GLU321 4.6 36.3 1.0
CA B:LEU320 4.6 32.0 1.0
N B:LEU320 4.7 42.9 1.0
CB B:THR319 4.8 45.8 1.0
C1 B:BTB504 4.9 75.5 1.0

Gadolinium binding site 4 out of 8 in 6pou

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Gadolinium binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd509

b:0.5
occ:1.00
N B:BTB505 2.7 89.5 1.0
O8 B:BTB505 2.7 88.1 1.0
O6 B:BTB505 2.7 80.0 1.0
O1 B:BTB505 2.8 86.3 1.0
O4 B:BTB505 2.8 93.2 1.0
C4 B:BTB505 2.9 92.0 1.0
C2 B:BTB505 3.2 86.9 1.0
C7 B:BTB505 3.2 90.5 1.0
C8 B:BTB505 3.5 85.8 1.0
C1 B:BTB505 3.5 85.5 1.0
C5 B:BTB505 3.7 81.3 1.0
C6 B:BTB505 3.7 71.2 1.0
C3 B:BTB505 4.6 84.4 1.0

Gadolinium binding site 5 out of 8 in 6pou

Go back to Gadolinium Binding Sites List in 6pou
Gadolinium binding site 5 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd509

b:0.7
occ:1.00
O3 C:BTB504 2.7 66.4 1.0
O4 C:BTB504 2.7 64.6 1.0
O6 C:BTB504 2.7 86.2 1.0
O C:HOH638 2.8 72.3 1.0
O C:HOH677 2.8 77.2 1.0
N C:BTB504 3.0 85.6 1.0
C6 C:BTB504 3.1 84.9 1.0
O C:HOH694 3.4 58.2 1.0
C3 C:BTB504 3.5 77.4 1.0
C2 C:BTB504 3.5 80.5 1.0
C5 C:BTB504 3.6 85.7 1.0
C4 C:BTB504 3.6 69.9 1.0
OD1 C:ASP384 3.7 75.0 1.0
O8 C:BTB504 3.9 61.9 1.0
C7 C:BTB504 4.0 71.4 1.0
C8 C:BTB504 4.1 66.0 1.0
OD2 C:ASP384 4.4 71.8 1.0
CG C:ASP384 4.5 61.9 1.0
C1 C:BTB504 5.0 82.7 1.0

Gadolinium binding site 6 out of 8 in 6pou

Go back to Gadolinium Binding Sites List in 6pou
Gadolinium binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd507

b:0.1
occ:1.00
O4 E:BTB503 2.6 64.9 1.0
O D:HOH711 2.7 36.4 1.0
O3 E:BTB503 2.7 56.7 1.0
O6 E:BTB503 2.7 0.2 1.0
O E:HOH606 2.8 42.3 1.0
O8 E:BTB503 2.8 0.2 1.0
N E:BTB503 2.9 96.6 1.0
O E:HOH705 3.2 45.4 1.0
C3 E:BTB503 3.3 77.3 1.0
C2 E:BTB503 3.3 84.5 1.0
C4 E:BTB503 3.4 71.8 1.0
C6 E:BTB503 3.5 0.1 1.0
C5 E:BTB503 3.7 97.0 1.0
C8 E:BTB503 3.8 93.6 1.0
C7 E:BTB503 3.8 93.3 1.0
OD1 D:ASP378 4.3 74.6 1.0
OD2 E:ASP384 4.3 74.4 1.0
OD1 E:ASP384 4.4 72.9 1.0
OD2 D:ASP378 4.5 74.8 1.0
C1 E:BTB503 4.8 83.9 1.0
CG E:ASP384 4.8 61.6 1.0
CG D:ASP378 4.9 65.8 1.0

Gadolinium binding site 7 out of 8 in 6pou

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Gadolinium binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd508

b:38.3
occ:1.00
O D:HOH609 2.6 31.9 1.0
O D:THR319 2.7 30.3 1.0
O4 D:BTB504 2.7 40.5 1.0
O3 D:BTB504 2.7 60.2 1.0
O D:HOH621 2.7 45.8 1.0
N D:BTB504 2.7 66.0 1.0
O8 D:BTB504 2.7 68.1 1.0
O6 D:BTB504 2.7 34.8 1.0
OE1 D:GLU321 2.8 43.1 1.0
C4 D:BTB504 2.9 53.6 1.0
C6 D:BTB504 3.0 30.5 1.0
C2 D:BTB504 3.1 69.1 1.0
C5 D:BTB504 3.2 35.1 1.0
C3 D:BTB504 3.4 64.0 1.0
C8 D:BTB504 3.5 68.1 1.0
C7 D:BTB504 3.7 68.3 1.0
CD D:GLU321 3.8 53.0 1.0
C D:THR319 3.8 44.0 1.0
OE2 D:GLU321 4.0 57.5 1.0
OD2 E:ASP378 4.4 63.2 1.0
CA D:THR319 4.5 37.0 1.0
OD1 E:ASP378 4.6 51.6 1.0
C1 D:BTB504 4.6 82.2 1.0
CB D:THR319 4.6 41.9 1.0
N D:GLU321 4.8 36.1 1.0
N D:LEU320 4.8 47.3 1.0
CA D:LEU320 4.8 38.7 1.0
CG E:ASP378 4.9 56.9 1.0
O D:HOH697 4.9 45.5 1.0

Gadolinium binding site 8 out of 8 in 6pou

Go back to Gadolinium Binding Sites List in 6pou
Gadolinium binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Gd807

b:47.6
occ:1.00
C4 F:BTB805 2.6 54.6 1.0
O3 F:BTB805 2.7 54.0 1.0
O F:HOH902 2.7 47.1 1.0
OE1 F:GLU321 2.7 46.1 1.0
O F:THR319 2.7 44.5 1.0
O4 F:BTB805 2.8 53.4 1.0
O8 F:BTB805 2.8 63.2 1.0
O6 F:BTB805 2.8 52.3 1.0
N F:BTB805 2.8 61.8 1.0
C2 F:BTB805 3.1 67.2 1.0
O A:HOH644 3.2 46.2 1.0
C6 F:BTB805 3.2 31.5 1.0
C5 F:BTB805 3.3 35.4 1.0
C3 F:BTB805 3.3 67.0 1.0
CD F:GLU321 3.6 51.8 1.0
C F:THR319 3.7 46.1 1.0
OE2 F:GLU321 3.8 58.8 1.0
C8 F:BTB805 3.9 63.4 1.0
C7 F:BTB805 3.9 66.6 1.0
OD1 A:ASP378 4.3 55.2 1.0
OD2 A:ASP378 4.4 49.9 1.0
CA F:THR319 4.5 47.4 1.0
C1 F:BTB805 4.5 73.0 1.0
CA F:LEU320 4.6 41.5 1.0
N F:LEU320 4.6 53.4 1.0
N F:GLU321 4.6 28.7 1.0
CB F:THR319 4.8 46.6 1.0
CG A:ASP378 4.8 53.8 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Sun Dec 13 19:00:44 2020

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