Chlorine in PDB 6pp4: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-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-(Pyridin-3-Ylmethoxy)Phenyl)-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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp4 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) 43.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.170, 152.480, 109.140, 90.00, 90.86, 90.00
R / Rfree (%) 18.7 / 23.8

Other elements in 6pp4:

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

Gadolinium (Gd) 3 atoms
Iron (Fe) 4 atoms
Zinc (Zn) 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 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp4). 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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6pp4

Go back to Chlorine Binding Sites List in 6pp4
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-(Pyridin-3-Ylmethoxy)Phenyl)-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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:58.5
occ:1.00
OH A:TYR357 2.9 45.8 1.0
ND2 A:ASN366 3.3 41.4 1.0
NE2 A:GLN247 3.5 60.1 1.0
CE1 A:TYR357 3.6 37.1 1.0
CZ A:TYR357 3.7 41.4 1.0
OD1 A:ASN366 3.8 45.6 1.0
OE1 A:GLN247 4.0 49.2 1.0
CG A:ASN366 4.0 43.7 1.0
OH A:TYR331 4.1 63.7 1.0
NH2 A:ARG250 4.2 65.0 1.0
CD A:GLN247 4.2 59.2 1.0
NE1 A:TRP330 4.6 36.5 1.0
CZ2 A:TRP330 4.7 40.0 1.0
OE1 A:GLU361 4.7 48.1 1.0
CD1 A:TYR357 4.8 29.0 1.0

Chlorine binding site 2 out of 4 in 6pp4

Go back to Chlorine Binding Sites List in 6pp4
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-(Pyridin-3-Ylmethoxy)Phenyl)-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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:43.5
occ:1.00
OH B:TYR357 2.9 29.8 1.0
O B:HOH707 3.0 44.3 1.0
NE2 B:GLN247 3.2 27.2 1.0
ND2 B:ASN366 3.3 30.3 1.0
CE1 B:TYR357 3.5 25.8 1.0
CZ B:TYR357 3.6 25.2 1.0
NH2 B:ARG250 3.8 61.6 1.0
O B:HOH693 3.8 53.7 1.0
OH B:TYR331 3.9 35.2 1.0
OD1 B:ASN366 3.9 37.5 1.0
CG B:ASN366 4.0 31.4 1.0
OE1 B:GLN247 4.0 32.6 1.0
CD B:GLN247 4.1 33.0 1.0
CZ2 B:TRP330 4.7 25.4 1.0
NE1 B:TRP330 4.7 25.5 1.0
CZ B:ARG250 4.8 57.6 1.0
CD1 B:TYR357 4.8 24.6 1.0
CZ B:TYR331 4.9 25.1 1.0
CE2 B:TYR357 5.0 28.7 1.0

Chlorine binding site 3 out of 4 in 6pp4

Go back to Chlorine Binding Sites List in 6pp4
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-(Pyridin-3-Ylmethoxy)Phenyl)-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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:55.0
occ:1.00
O C:HOH650 3.0 54.1 1.0
OH C:TYR357 3.1 37.4 1.0
ND2 C:ASN366 3.4 32.0 1.0
NE2 C:GLN247 3.4 43.1 1.0
CE1 C:TYR357 3.5 35.2 1.0
CZ C:TYR357 3.8 33.4 1.0
OD1 C:ASN366 3.9 39.6 1.0
CG C:ASN366 4.1 38.6 1.0
NH2 C:ARG250 4.1 66.2 1.0
OE1 C:GLN247 4.2 46.1 1.0
CD C:GLN247 4.3 45.4 1.0
OH C:TYR331 4.3 38.5 1.0
CD1 C:TYR357 4.8 34.0 1.0

Chlorine binding site 4 out of 4 in 6pp4

Go back to Chlorine Binding Sites List in 6pp4
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-(Pyridin-3-Ylmethoxy)Phenyl)-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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:44.0
occ:1.00
OH D:TYR357 3.0 35.2 1.0
NE2 D:GLN247 3.2 42.5 1.0
ND2 D:ASN366 3.3 33.5 1.0
O D:HOH653 3.4 50.4 1.0
CE1 D:TYR357 3.6 19.9 1.0
NH2 D:ARG250 3.7 58.4 1.0
CZ D:TYR357 3.8 29.2 1.0
OD1 D:ASN366 3.9 34.7 1.0
CG D:ASN366 4.0 35.8 1.0
OH D:TYR331 4.1 32.0 1.0
CD D:GLN247 4.1 43.9 1.0
OE1 D:GLN247 4.2 48.9 1.0
CZ D:ARG250 4.7 55.3 1.0
CZ2 D:TRP330 4.9 28.9 1.0
CD1 D:TYR357 4.9 30.4 1.0
NE1 D:TRP330 5.0 36.1 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 13:31:17 2020

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