Chlorine in PDB 6pox: Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

Enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

All present enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox 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) 39.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.716, 152.572, 108.711, 90.00, 90.89, 90.00
R / Rfree (%) 18.9 / 24.2

Other elements in 6pox:

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6pox). 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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6pox

Go back to Chlorine Binding Sites List in 6pox
Chlorine binding site 1 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl510

b:67.7
occ:1.00
OH A:TYR357 2.9 55.1 1.0
ND2 A:ASN366 3.1 48.0 1.0
CE1 A:TYR357 3.4 39.7 1.0
CZ A:TYR357 3.6 38.6 1.0
NE2 A:GLN247 3.7 66.2 1.0
OD1 A:ASN366 3.9 53.0 1.0
CG A:ASN366 3.9 50.6 1.0
OH A:TYR331 3.9 65.3 1.0
OE1 A:GLN247 4.1 59.0 1.0
NH2 A:ARG250 4.2 87.4 1.0
CD A:GLN247 4.3 62.9 1.0
CZ2 A:TRP330 4.5 41.4 1.0
NE1 A:TRP330 4.5 45.4 1.0
CD1 A:TYR357 4.7 42.4 1.0
CZ A:TYR331 4.9 58.1 1.0
CE2 A:TRP330 4.9 43.9 1.0
OE1 A:GLU361 4.9 67.5 1.0
CE2 A:TYR357 4.9 38.8 1.0

Chlorine binding site 2 out of 4 in 6pox

Go back to Chlorine Binding Sites List in 6pox
Chlorine binding site 2 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:49.5
occ:1.00
OH B:TYR357 2.7 36.0 1.0
O B:HOH652 3.0 46.5 1.0
NE2 B:GLN247 3.2 29.4 1.0
ND2 B:ASN366 3.3 33.0 1.0
CE1 B:TYR357 3.4 29.9 1.0
CZ B:TYR357 3.5 32.1 1.0
NH1 B:ARG250 3.7 70.2 1.0
OE1 B:GLN247 3.9 39.4 1.0
OH B:TYR331 4.0 33.1 1.0
OD1 B:ASN366 4.0 41.9 1.0
CD B:GLN247 4.0 38.0 1.0
CG B:ASN366 4.1 32.2 1.0
CZ2 B:TRP330 4.6 26.3 1.0
CD1 B:TYR357 4.7 28.1 1.0
NE1 B:TRP330 4.8 29.8 1.0
CE2 B:TYR357 4.8 28.3 1.0
CZ B:ARG250 4.9 65.4 1.0
OE1 B:GLU361 4.9 47.3 1.0
CZ B:TYR331 5.0 29.9 1.0

Chlorine binding site 3 out of 4 in 6pox

Go back to Chlorine Binding Sites List in 6pox
Chlorine binding site 3 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:53.7
occ:1.00
OH C:TYR357 3.1 39.7 1.0
NE2 C:GLN247 3.3 51.4 1.0
ND2 C:ASN366 3.4 33.9 1.0
CE1 C:TYR357 3.5 30.3 1.0
CZ C:TYR357 3.8 38.6 1.0
NH2 C:ARG250 4.1 84.0 1.0
OE1 C:GLN247 4.1 48.0 1.0
CD C:GLN247 4.1 54.1 1.0
OH C:TYR331 4.2 55.9 1.0
OD1 C:ASN366 4.2 42.1 1.0
CG C:ASN366 4.2 37.2 1.0
CD1 C:TYR357 4.8 32.5 1.0

Chlorine binding site 4 out of 4 in 6pox

Go back to Chlorine Binding Sites List in 6pox
Chlorine binding site 4 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl506

b:47.2
occ:1.00
OH D:TYR357 2.8 32.2 1.0
NE2 D:GLN247 3.3 48.0 1.0
NH2 D:ARG250 3.4 57.9 1.0
ND2 D:ASN366 3.4 34.5 1.0
CE1 D:TYR357 3.6 23.4 1.0
CZ D:TYR357 3.7 28.9 1.0
OE1 D:GLN247 3.9 49.9 1.0
OD1 D:ASN366 4.0 37.7 1.0
OH D:TYR331 4.0 44.0 1.0
CD D:GLN247 4.1 47.5 1.0
CG D:ASN366 4.1 42.1 1.0
CZ D:ARG250 4.6 57.7 1.0
CZ2 D:TRP330 4.8 26.6 1.0
CD1 D:TYR357 4.9 25.9 1.0
NE1 D:TRP330 4.9 31.7 1.0
OE1 D:GLU361 5.0 53.6 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: Sat Dec 12 13:31:05 2020

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