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Chlorine in PDB 6poy: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6poy 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) 52.60 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.689, 153.410, 109.188, 90.00, 90.60, 90.00
R / Rfree (%) 19.8 / 26.1

Other elements in 6poy:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6poy). 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 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6poy:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6poy

Go back to Chlorine Binding Sites List in 6poy
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:55.1
occ:1.00
 OH A:TYR357 3.0 46.2 1.0
ND2 A:ASN366 3.2 54.1 1.0
CE1 A:TYR357 3.5 36.1 1.0
NE2 A:GLN247 3.6 58.6 1.0
CZ A:TYR357 3.7 37.5 1.0
OD1 A:ASN366 3.8 49.9 1.0
CG A:ASN366 3.9 50.6 1.0
OH A:TYR331 4.0 70.8 1.0
OE1 A:GLN247 4.1 42.9 1.0
NH2 A:ARG250 4.3 88.8 1.0
CD A:GLN247 4.3 60.3 1.0
CZ2 A:TRP330 4.6 44.2 1.0
NE1 A:TRP330 4.7 48.3 1.0
CD1 A:TYR357 4.8 35.0 1.0
CZ A:TYR331 5.0 58.6 1.0

Chlorine binding site 2 out of 4 in 6poy

Go back to Chlorine Binding Sites List in 6poy
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:47.7
occ:1.00
 OH B:TYR357 2.8 34.1 1.0
O B:HOH627 3.1 37.0 1.0
CE1 B:TYR357 3.4 23.3 1.0
ND2 B:ASN366 3.4 37.1 1.0
NE2 B:GLN247 3.4 47.9 1.0
CZ B:TYR357 3.6 24.1 1.0
NH2 B:ARG250 3.9 60.0 1.0
OE1 B:GLN247 3.9 34.8 1.0
OD1 B:ASN366 4.0 37.2 1.0
OH B:TYR331 4.1 40.1 1.0
CG B:ASN366 4.1 36.0 1.0
CD B:GLN247 4.1 37.0 1.0
CD1 B:TYR357 4.6 24.7 1.0
CZ2 B:TRP330 4.7 23.4 1.0
NE1 B:TRP330 4.8 29.6 1.0
CZ B:ARG250 4.8 65.8 1.0
CE2 B:TYR357 4.9 32.0 1.0
OE1 B:GLU361 5.0 38.7 1.0

Chlorine binding site 3 out of 4 in 6poy

Go back to Chlorine Binding Sites List in 6poy
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:55.7
occ:1.00
 OH C:TYR357 3.2 33.0 1.0
ND2 C:ASN366 3.2 45.5 1.0
NE2 C:GLN247 3.6 49.1 1.0
CE1 C:TYR357 3.7 31.5 1.0
OD1 C:ASN366 3.8 50.0 1.0
CZ C:TYR357 3.9 32.5 1.0
CG C:ASN366 3.9 40.6 1.0
NH2 C:ARG250 4.0 74.3 1.0
OH C:TYR331 4.2 43.2 1.0
OE1 C:GLN247 4.4 44.1 1.0
CD C:GLN247 4.4 43.6 1.0
CZ2 C:TRP330 4.8 39.6 1.0
NE1 C:TRP330 4.9 38.9 1.0
CD1 C:TYR357 4.9 36.2 1.0

Chlorine binding site 4 out of 4 in 6poy

Go back to Chlorine Binding Sites List in 6poy
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:47.3
occ:1.00
 OH D:TYR357 2.9 33.7 1.0
NE2 D:GLN247 3.2 37.8 1.0
NH2 D:ARG250 3.4 75.1 1.0
ND2 D:ASN366 3.5 32.1 1.0
CE1 D:TYR357 3.7 21.2 1.0
CZ D:TYR357 3.7 21.9 1.0
OH D:TYR331 4.1 36.8 1.0
OD1 D:ASN366 4.1 51.8 1.0
CD D:GLN247 4.1 46.0 1.0
OE1 D:GLN247 4.1 51.4 1.0
CG D:ASN366 4.3 39.5 1.0
CZ D:ARG250 4.6 66.9 1.0
NE1 D:TRP330 4.8 35.9 1.0
CZ2 D:TRP330 4.9 37.7 1.0
CD1 D:TYR357 5.0 22.6 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: Mon Jul 29 13:26:03 2024

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