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Gadolinium in PDB 6pp0: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)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-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp0 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) 39.79 / 1.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.071, 152.948, 109.228, 90.00, 90.89, 90.00
R / Rfree (%) 20.7 / 26.1

Other elements in 6pp0:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 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 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp0). 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-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp0:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 6pp0

Go back to Gadolinium Binding Sites List in 6pp0
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)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-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd510

b:77.5
occ:1.00
O4 A:BTB504 2.7 68.5 1.0
N A:BTB504 2.7 75.7 1.0
O A:HOH635 2.7 52.1 1.0
O6 A:BTB504 2.8 93.5 1.0
O3 A:BTB504 2.8 34.9 1.0
O A:HOH678 2.8 65.6 1.0
O A:HOH674 2.9 46.9 1.0
O8 A:BTB504 3.0 71.7 1.0
C6 A:BTB504 3.2 85.0 1.0
C2 A:BTB504 3.2 68.4 1.0
C3 A:BTB504 3.4 39.1 1.0
C4 A:BTB504 3.4 72.4 1.0
C5 A:BTB504 3.4 75.2 1.0
C7 A:BTB504 3.5 72.9 1.0
C8 A:BTB504 3.8 69.0 1.0
OD1 A:ASP384 4.6 64.1 1.0
OD2 A:ASP384 4.6 70.5 1.0
C1 A:BTB504 4.7 80.7 1.0

Gadolinium binding site 2 out of 4 in 6pp0

Go back to Gadolinium Binding Sites List in 6pp0
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)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-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:48.5
occ:1.00
O B:THR319 2.6 50.3 1.0
O3 B:BTB504 2.6 54.8 1.0
O4 B:BTB504 2.6 53.5 1.0
O8 B:BTB504 2.7 70.6 1.0
N B:BTB504 2.7 51.4 1.0
O C:HOH604 2.7 56.7 1.0
OE1 B:GLU321 2.7 65.2 1.0
O B:HOH669 2.7 83.9 1.0
O B:HOH647 2.7 72.5 1.0
O6 B:BTB504 2.8 56.8 1.0
C6 B:BTB504 2.8 34.6 1.0
C3 B:BTB504 3.2 68.9 1.0
C5 B:BTB504 3.3 33.0 1.0
C2 B:BTB504 3.3 73.3 1.0
C4 B:BTB504 3.5 71.4 1.0
C7 B:BTB504 3.6 60.4 1.0
CD B:GLU321 3.6 61.9 1.0
C8 B:BTB504 3.6 69.8 1.0
C B:THR319 3.7 62.0 1.0
OE2 B:GLU321 3.8 69.7 1.0
CA B:THR319 4.4 51.7 1.0
CB B:THR319 4.5 42.2 1.0
N B:LEU320 4.6 61.2 1.0
N B:GLU321 4.7 42.0 1.0
CA B:LEU320 4.7 48.7 1.0
OD2 C:ASP378 4.7 57.6 1.0
C1 B:BTB504 4.7 86.8 1.0
OD1 C:ASP378 4.8 56.0 1.0

Gadolinium binding site 3 out of 4 in 6pp0

Go back to Gadolinium Binding Sites List in 6pp0
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)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-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd510

b:79.5
occ:1.00
O3 C:BTB504 2.6 35.4 1.0
O B:HOH632 2.7 54.1 1.0
O4 C:BTB504 2.7 90.7 1.0
O6 C:BTB504 2.8 63.6 1.0
O C:HOH705 2.8 49.1 1.0
O C:HOH697 2.9 62.7 1.0
N C:BTB504 3.0 62.8 1.0
C4 C:BTB504 3.1 81.6 1.0
O8 C:BTB504 3.2 65.5 1.0
C3 C:BTB504 3.2 46.9 1.0
C2 C:BTB504 3.2 67.0 1.0
O B:HOH731 3.4 60.9 1.0
C8 C:BTB504 3.5 68.2 1.0
C6 C:BTB504 3.6 51.7 1.0
C7 C:BTB504 3.8 63.2 1.0
C5 C:BTB504 3.9 46.3 1.0
OD2 B:ASP378 4.1 80.2 1.0
OD1 C:ASP384 4.3 77.6 1.0
C1 C:BTB504 4.8 71.4 1.0
OD2 C:ASP384 4.8 86.3 1.0

Gadolinium binding site 4 out of 4 in 6pp0

Go back to Gadolinium Binding Sites List in 6pp0
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)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-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd507

b:50.1
occ:1.00
O3 D:BTB504 2.5 41.2 1.0
O4 D:BTB504 2.5 54.8 1.0
O D:THR319 2.6 28.3 1.0
OE1 D:GLU321 2.6 77.1 1.0
O D:HOH720 2.7 51.2 1.0
O8 D:BTB504 2.7 71.5 1.0
N D:BTB504 2.8 66.9 1.0
O6 D:BTB504 2.9 39.5 1.0
C6 D:BTB504 3.1 35.9 1.0
OE2 D:GLU321 3.3 77.5 1.0
CD D:GLU321 3.3 65.7 1.0
C8 D:BTB504 3.4 69.5 1.0
C2 D:BTB504 3.4 75.7 1.0
C3 D:BTB504 3.4 63.5 1.0
C5 D:BTB504 3.5 38.3 1.0
C4 D:BTB504 3.5 78.2 1.0
C7 D:BTB504 3.6 72.2 1.0
C D:THR319 3.7 58.3 1.0
O D:HOH729 4.1 75.5 1.0
CA D:THR319 4.5 47.4 1.0
CB D:THR319 4.5 48.8 1.0
N D:GLU321 4.6 40.0 1.0
O D:HOH630 4.6 54.2 1.0
CA D:LEU320 4.7 50.5 1.0
N D:LEU320 4.7 58.5 1.0
CG D:GLU321 4.8 42.5 1.0
C1 D:BTB504 4.9 74.9 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 19:00:51 2020

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