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Gadolinium in PDB 6pp2: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2 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) 89.23 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.539, 154.889, 109.180, 90.00, 90.80, 90.00
R / Rfree (%) 19.9 / 24.6

Other elements in 6pp2:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Iron (Fe) 4 atoms
Zinc (Zn) 2 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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile (pdb code 6pp2). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 2 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2:
Jump to Gadolinium binding site number: 1; 2;

Gadolinium binding site 1 out of 2 in 6pp2

Go back to Gadolinium Binding Sites List in 6pp2
Gadolinium binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:37.5
occ:1.00
 O4 B:BTB504 2.5 46.1 1.0
O B:HOH733 2.6 48.1 1.0
O B:THR319 2.6 40.9 1.0
OE1 B:GLU321 2.7 44.1 1.0
O C:HOH617 2.7 41.5 1.0
N B:BTB504 2.7 51.4 1.0
O3 B:BTB504 2.7 63.7 1.0
O8 B:BTB504 2.8 51.2 1.0
O6 B:BTB504 2.8 53.0 1.0
C6 B:BTB504 2.9 28.4 1.0
C8 B:BTB504 3.2 55.5 1.0
C2 B:BTB504 3.3 63.7 1.0
C5 B:BTB504 3.3 33.8 1.0
C4 B:BTB504 3.4 58.6 1.0
C3 B:BTB504 3.4 66.2 1.0
C7 B:BTB504 3.6 56.0 1.0
CD B:GLU321 3.7 48.4 1.0
C B:THR319 3.7 45.0 1.0
OE2 B:GLU321 4.0 48.6 1.0
CA B:THR319 4.4 41.0 1.0
OD2 C:ASP378 4.5 48.6 1.0
OD1 C:ASP378 4.6 48.0 1.0
N B:LEU320 4.6 42.1 1.0
N B:GLU321 4.6 33.1 1.0
O B:HOH723 4.6 45.2 1.0
CA B:LEU320 4.6 39.3 1.0
CB B:THR319 4.7 42.0 1.0
O B:HOH806 4.7 52.8 1.0
C1 B:BTB504 4.8 69.7 1.0

Gadolinium binding site 2 out of 2 in 6pp2

Go back to Gadolinium Binding Sites List in 6pp2
Gadolinium binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd507

b:39.2
occ:1.00
 O D:HOH666 2.6 48.0 1.0
O4 D:BTB504 2.6 53.7 1.0
O D:THR319 2.6 28.1 1.0
OE1 D:GLU321 2.6 63.0 1.0
O3 D:BTB504 2.7 74.8 1.0
O6 D:BTB504 2.7 55.2 1.0
N D:BTB504 2.9 75.8 1.0
C6 D:BTB504 3.0 47.1 1.0
O8 D:BTB504 3.2 56.9 1.0
OE2 D:GLU321 3.2 66.5 1.0
CD D:GLU321 3.3 57.2 1.0
C5 D:BTB504 3.3 61.0 1.0
C3 D:BTB504 3.6 80.7 1.0
C2 D:BTB504 3.6 80.5 1.0
C4 D:BTB504 3.7 74.0 1.0
C D:THR319 3.8 39.9 1.0
C8 D:BTB504 3.8 60.7 1.0
C7 D:BTB504 3.9 70.2 1.0
CA D:THR319 4.6 40.5 1.0
N D:GLU321 4.7 30.8 1.0
O D:HOH655 4.7 45.2 1.0
CB D:THR319 4.7 42.3 1.0
CA D:LEU320 4.7 28.7 1.0
N D:LEU320 4.7 29.0 1.0
CG D:GLU321 4.7 37.9 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: Fri Aug 8 08:41:03 2025

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