Chlorine 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
Gadolinium (Gd) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5uoa

Go back to Chlorine Binding Sites List in 5uoa
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl511

b:67.8
occ:1.00
NH1 A:ARG365 3.2 96.2 1.0
OH A:TYR357 3.2 50.7 1.0
ND2 A:ASN366 3.2 83.8 1.0
NE2 A:GLN247 3.5 74.1 1.0
NH2 A:ARG250 3.6 0.5 1.0
OD1 A:ASN366 3.8 72.4 1.0
CE1 A:TYR357 3.8 52.1 1.0
OH A:TYR331 3.9 79.7 1.0
CG A:ASN366 3.9 76.6 1.0
CZ A:TYR357 4.0 50.9 1.0
OE1 A:GLN247 4.1 81.3 1.0
CD A:GLN247 4.3 79.8 1.0
CZ A:ARG365 4.4 89.1 1.0
CZ A:ARG250 4.4 0.8 1.0
CZ2 A:TRP330 4.8 61.9 1.0
NH2 A:ARG365 4.8 89.5 1.0
NH1 A:ARG250 4.9 0.4 1.0
NE1 A:TRP330 4.9 51.8 1.0
CZ A:TYR331 5.0 74.9 1.0

Chlorine binding site 2 out of 2 in 5uoa

Go back to Chlorine Binding Sites List in 5uoa
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl511

b:61.5
occ:1.00
OH B:TYR357 2.9 51.0 1.0
NH1 B:ARG365 3.2 91.2 1.0
NE2 B:GLN247 3.4 58.0 1.0
CE1 B:TYR357 3.5 42.5 1.0
ND2 B:ASN366 3.6 75.0 1.0
CZ B:TYR357 3.7 45.6 1.0
NH2 B:ARG250 3.8 0.7 1.0
OE1 B:GLN247 4.0 55.1 1.0
OH B:TYR331 4.0 59.6 1.0
OD1 B:ASN366 4.1 71.1 1.0
CD B:GLN247 4.1 63.2 1.0
CG B:ASN366 4.3 66.7 1.0
CZ B:ARG365 4.3 99.5 1.0
NH2 B:ARG365 4.7 0.8 1.0
NE1 B:TRP330 4.8 54.7 1.0
CD1 B:TYR357 4.8 45.0 1.0
CZ B:ARG250 4.9 96.4 1.0
CZ B:TYR331 5.0 47.1 1.0
OE1 B:GLU361 5.0 50.7 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: Sat Dec 12 12:31:41 2020

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