Atomistry » Gadolinium » PDB 4n5r-6p4z » 5uoa
Atomistry »
  Gadolinium »
    PDB 4n5r-6p4z »
      5uoa »

Gadolinium in PDB 5uoa: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uoa 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) 38.51 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.476, 109.662, 154.051, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 28.1

Other elements in 5uoa:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile also contains other interesting chemical elements:

Zinc (Zn) 3 atoms
Iron (Fe) 2 atoms
Chlorine (Cl) 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile (pdb code 5uoa). 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uoa:
Jump to Gadolinium binding site number: 1; 2;

Gadolinium binding site 1 out of 2 in 5uoa

Go back to Gadolinium Binding Sites List in 5uoa
Gadolinium binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd508

b:99.0
occ:1.00
C3 A:BTB504 2.6 0.3 1.0
N A:BTB504 2.7 91.6 1.0
O A:HOH607 2.7 60.6 1.0
O6 A:BTB504 2.7 83.6 1.0
O A:HOH608 2.7 64.2 1.0
O3 A:BTB504 2.8 0.9 1.0
O8 A:BTB504 2.8 0.1 1.0
O4 A:BTB504 2.8 53.9 1.0
C2 A:BTB504 3.0 93.0 1.0
C6 A:BTB504 3.2 84.9 1.0
C4 A:BTB504 3.3 78.4 1.0
C5 A:BTB504 3.4 85.0 1.0
C8 A:BTB504 3.5 0.4 1.0
C7 A:BTB504 3.7 92.0 1.0
C1 A:BTB504 4.4 85.3 1.0
OD1 A:ASP384 4.5 90.1 1.0
OD2 A:ASP384 4.8 97.2 1.0

Gadolinium binding site 2 out of 2 in 5uoa

Go back to Gadolinium Binding Sites List in 5uoa
Gadolinium binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd510

b:63.1
occ:1.00
O B:HOH603 2.5 38.6 1.0
O6 B:BTB504 2.5 48.6 1.0
N B:BTB504 2.6 86.7 1.0
O B:HOH615 2.6 53.5 1.0
O3 B:BTB504 2.6 74.7 1.0
O4 B:BTB504 2.7 92.5 1.0
OE1 B:GLU321 2.7 76.6 1.0
O B:THR319 2.7 81.9 1.0
O8 B:BTB504 2.8 67.8 1.0
C3 B:BTB504 2.8 86.3 1.0
C2 B:BTB504 3.0 97.8 1.0
C8 B:BTB504 3.1 55.1 1.0
C4 B:BTB504 3.2 0.6 1.0
C6 B:BTB504 3.3 74.9 1.0
C5 B:BTB504 3.4 75.2 1.0
C7 B:BTB504 3.4 65.8 1.0
C B:THR319 3.6 64.1 1.0
CD B:GLU321 3.7 58.3 1.0
OE2 B:GLU321 4.0 63.2 1.0
CA B:THR319 4.3 62.2 1.0
CB B:THR319 4.4 42.2 1.0
C1 B:BTB504 4.5 99.5 1.0
N B:LEU320 4.5 70.3 1.0
N B:GLU321 4.6 65.2 1.0
CA B:LEU320 4.6 57.9 1.0
O B:HOH629 4.8 75.3 1.0
O B:HOH614 5.0 70.3 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: Sun Dec 13 19:00:11 2020

Last articles

Zn in 7OQY
Zn in 7PEL
Zn in 7OYG
Zn in 7P3S
Zn in 7PE7
Zn in 7RZC
Zn in 7PE9
Zn in 7PE8
Zn in 7RAG
Zn in 7RN5
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy