Atomistry » Gadolinium » PDB 6pou-7tso » 6pou
Atomistry »
  Gadolinium »
    PDB 6pou-7tso »
      6pou »

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

Go back to Gadolinium Binding Sites List in 6pou
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

Go back to Gadolinium Binding Sites List in 6pou
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

Go back to Gadolinium Binding Sites List in 6pou
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

Go back to Gadolinium Binding Sites List in 6pou
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: Sat Aug 10 22:09:53 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy