Chlorine in PDB 5uoc: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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 (S)-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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uoc 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) 39.06 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.961, 153.504, 109.734, 90.00, 90.62, 90.00
R / Rfree (%) 21.2 / 28.8

Other elements in 5uoc:

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

Zinc (Zn) 4 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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile (pdb code 5uoc). 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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uoc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5uoc

Go back to Chlorine Binding Sites List in 5uoc
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:81.3
occ:1.00
 ND2 A:ASN366 3.0 85.5 1.0
OH A:TYR357 3.2 61.0 1.0
CE1 A:TYR357 3.6 52.5 1.0
NE2 A:GLN247 3.6 92.7 1.0
OD1 A:ASN366 3.7 80.2 1.0
CG A:ASN366 3.8 81.3 1.0
CZ A:TYR357 3.9 55.6 1.0
NH2 A:ARG250 4.0 92.7 1.0
OH A:TYR331 4.0 82.8 1.0
OE1 A:GLN247 4.2 74.7 1.0
CD A:GLN247 4.4 85.8 1.0
OE1 A:GLU361 4.7 64.0 1.0
CZ A:ARG250 4.8 87.7 1.0
NE1 A:TRP330 4.8 61.3 1.0
CD1 A:TYR357 4.8 47.3 1.0
CZ2 A:TRP330 4.8 54.5 1.0
NH2 A:ARG372 4.9 60.9 1.0

Chlorine binding site 2 out of 4 in 5uoc

Go back to Chlorine Binding Sites List in 5uoc
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:62.1
occ:1.00
 OH B:TYR357 2.8 52.1 1.0
ND2 B:ASN366 3.3 51.5 1.0
NE2 B:GLN247 3.4 53.0 1.0
NH1 B:ARG365 3.4 0.9 1.0
CE1 B:TYR357 3.5 44.5 1.0
CZ B:TYR357 3.6 50.6 1.0
OD1 B:ASN366 3.9 58.8 1.0
NH2 B:ARG365 3.9 77.9 1.0
NH2 B:ARG250 3.9 86.3 1.0
CG B:ASN366 4.0 53.1 1.0
CZ B:ARG365 4.1 87.7 1.0
OH B:TYR331 4.3 48.4 1.0
CD B:GLN247 4.3 55.1 1.0
OE1 B:GLN247 4.3 62.0 1.0
CZ2 B:TRP330 4.5 47.2 1.0
NE1 B:TRP330 4.8 53.0 1.0
CD1 B:TYR357 4.8 45.0 1.0
CE2 B:TYR357 4.9 40.4 1.0

Chlorine binding site 3 out of 4 in 5uoc

Go back to Chlorine Binding Sites List in 5uoc
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:87.2
occ:1.00
 ND2 C:ASN366 3.1 75.6 1.0
OH C:TYR357 3.3 65.4 1.0
NE2 C:GLN247 3.4 83.2 1.0
OD1 C:ASN366 3.5 74.7 1.0
CG C:ASN366 3.8 63.0 1.0
NH2 C:ARG250 3.8 94.1 1.0
CE1 C:TYR357 4.0 58.8 1.0
OH C:TYR331 4.0 87.6 1.0
CZ C:TYR357 4.1 55.0 1.0
CD C:GLN247 4.5 78.8 1.0
OE1 C:GLN247 4.6 88.1 1.0
CZ C:ARG250 4.8 87.0 1.0
NE1 C:TRP330 4.9 45.6 1.0
NH2 C:ARG372 5.0 66.5 1.0

Chlorine binding site 4 out of 4 in 5uoc

Go back to Chlorine Binding Sites List in 5uoc
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:Cl507

b:57.0
occ:1.00
 OH D:TYR357 3.0 52.5 1.0
NH2 D:ARG365 3.2 87.2 1.0
NE2 D:GLN247 3.2 55.2 1.0
ND2 D:ASN366 3.3 36.0 1.0
NH2 D:ARG250 3.5 90.2 1.0
OD1 D:ASN366 3.8 47.3 1.0
CE1 D:TYR357 3.9 36.2 1.0
CZ D:TYR357 3.9 38.4 1.0
CG D:ASN366 4.0 43.6 1.0
OH D:TYR331 4.0 69.7 1.0
CZ D:ARG365 4.0 97.4 1.0
CD D:GLN247 4.2 56.7 1.0
OE1 D:GLN247 4.4 51.7 1.0
CZ D:ARG250 4.5 85.2 1.0
NE D:ARG365 4.7 85.9 1.0
NH1 D:ARG365 4.7 0.3 1.0
NH2 D:ARG372 4.8 60.6 1.0
CZ2 D:TRP330 4.8 43.3 1.0
NH1 D:ARG250 4.9 70.5 1.0
NE1 D:TRP330 4.9 49.9 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 12:31:44 2020

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