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

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uob 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) 38.49 / 2.29
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.534, 153.951, 109.828, 90.00, 90.57, 90.00
R / Rfree (%) 22.1 / 27.9

Other elements in 5uob:

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

Zinc (Zn) 6 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile (pdb code 5uob). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uob:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5uob

Go back to Chlorine Binding Sites List in 5uob
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)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 (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:71.0
occ:1.00
 ND2 A:ASN366 2.9 57.9 1.0
OH A:TYR357 3.0 55.5 1.0
NE2 A:GLN247 3.4 55.3 1.0
NH2 A:ARG250 3.5 87.2 1.0
CE1 A:TYR357 3.6 55.3 1.0
CG A:ASN366 3.8 59.8 1.0
CZ A:TYR357 3.8 54.3 1.0
OD1 A:ASN366 3.9 60.5 1.0
OH A:TYR331 3.9 70.1 1.0
NH2 A:ARG365 4.0 84.1 1.0
OE1 A:GLN247 4.0 62.8 1.0
NH1 A:ARG365 4.1 78.7 1.0
CD A:GLN247 4.2 60.8 1.0
CZ A:ARG365 4.4 77.8 1.0
CZ2 A:TRP330 4.5 51.0 1.0
NE1 A:TRP330 4.5 52.0 1.0
CZ A:ARG250 4.7 84.8 1.0
CE2 A:TRP330 4.9 51.9 1.0
CD1 A:TYR357 4.9 51.1 1.0
CZ A:TYR331 4.9 68.6 1.0

Chlorine binding site 2 out of 4 in 5uob

Go back to Chlorine Binding Sites List in 5uob
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)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 (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:47.8
occ:1.00
 OH B:TYR357 2.9 37.8 1.0
NH1 B:ARG365 2.9 76.5 1.0
O B:HOH612 3.1 70.3 1.0
NE2 B:GLN247 3.2 49.3 1.0
ND2 B:ASN366 3.3 43.5 1.0
CE1 B:TYR357 3.6 40.6 1.0
CZ B:TYR357 3.7 39.9 1.0
OH B:TYR331 3.9 54.5 1.0
OD1 B:ASN366 4.0 44.7 1.0
CG B:ASN366 4.1 44.5 1.0
CZ B:ARG365 4.1 74.2 1.0
CD B:GLN247 4.2 49.6 1.0
OE1 B:GLN247 4.3 49.9 1.0
NH2 B:ARG250 4.5 81.9 1.0
NH2 B:ARG365 4.6 70.6 1.0
CZ2 B:TRP330 4.7 35.3 1.0
NE1 B:TRP330 4.8 42.9 1.0
CZ B:TYR331 4.9 44.0 1.0
CD1 B:TYR357 4.9 39.2 1.0
CE2 B:TYR357 5.0 33.8 1.0

Chlorine binding site 3 out of 4 in 5uob

Go back to Chlorine Binding Sites List in 5uob
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:64.9
occ:1.00
 NH2 C:ARG365 2.9 68.6 1.0
OH C:TYR357 3.0 58.1 1.0
ND2 C:ASN366 3.1 61.2 1.0
NE2 C:GLN247 3.2 48.2 1.0
NH2 C:ARG250 3.6 72.2 1.0
CE1 C:TYR357 3.7 52.8 1.0
CZ C:TYR357 3.8 53.8 1.0
CZ C:ARG365 3.9 67.9 1.0
OE1 C:GLN247 3.9 55.1 1.0
CG C:ASN366 4.0 59.4 1.0
CD C:GLN247 4.0 54.3 1.0
OD1 C:ASN366 4.0 62.3 1.0
NH1 C:ARG365 4.0 70.6 1.0
OH C:TYR331 4.3 63.1 1.0
CZ C:ARG250 4.4 79.0 1.0
NE1 C:TRP330 4.7 56.0 1.0
NH1 C:ARG250 4.8 80.8 1.0
CZ2 C:TRP330 5.0 52.2 1.0
CD1 C:TYR357 5.0 48.2 1.0

Chlorine binding site 4 out of 4 in 5uob

Go back to Chlorine Binding Sites List in 5uob
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl509

b:48.4
occ:1.00
 OH D:TYR357 3.0 38.4 1.0
NH1 D:ARG365 3.2 89.3 1.0
ND2 D:ASN366 3.2 47.6 1.0
NE2 D:GLN247 3.3 42.5 1.0
CE1 D:TYR357 3.5 35.4 1.0
CZ D:TYR357 3.7 40.0 1.0
OD1 D:ASN366 4.0 45.8 1.0
NH2 D:ARG250 4.0 62.0 1.0
CG D:ASN366 4.0 46.4 1.0
OH D:TYR331 4.1 59.7 1.0
CD D:GLN247 4.2 41.7 1.0
OE1 D:GLN247 4.3 42.5 1.0
CZ D:ARG365 4.4 85.7 1.0
NE1 D:TRP330 4.6 46.0 1.0
CZ2 D:TRP330 4.6 44.9 1.0
CD1 D:TYR357 4.8 35.9 1.0
NH2 D:ARG365 4.9 88.2 1.0
CZ D:ARG250 4.9 63.9 1.0
CE2 D:TRP330 5.0 46.5 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 12:31:43 2020

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