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Chlorine in PDB 6pow: Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine, PDB code: 6pow 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) 59.69 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.700, 152.710, 108.770, 90.00, 90.79, 90.00
R / Rfree (%) 21.1 / 27.7

Other elements in 6pow:

The structure of Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine (pdb code 6pow). 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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine, PDB code: 6pow:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6pow

Go back to Chlorine Binding Sites List in 6pow
Chlorine binding site 1 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:48.9
occ:1.00
 OH A:TYR357 2.8 41.2 1.0
ND2 A:ASN366 3.3 32.4 1.0
CE1 A:TYR357 3.4 28.8 1.0
CZ A:TYR357 3.5 39.3 1.0
NE2 A:GLN247 3.8 56.7 1.0
OE1 A:GLN247 3.9 40.3 1.0
OH A:TYR331 4.0 63.8 1.0
OD1 A:ASN366 4.1 30.6 1.0
NH2 A:ARG250 4.1 70.3 1.0
CG A:ASN366 4.1 28.6 1.0
CD A:GLN247 4.3 54.5 1.0
CD1 A:TYR357 4.6 30.7 1.0
NE1 A:TRP330 4.7 38.5 1.0
OE1 A:GLU361 4.7 51.9 1.0
CE2 A:TYR357 4.9 43.2 1.0
CZ2 A:TRP330 4.9 35.0 1.0
CZ A:TYR331 5.0 55.0 1.0

Chlorine binding site 2 out of 4 in 6pow

Go back to Chlorine Binding Sites List in 6pow
Chlorine binding site 2 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:42.9
occ:1.00
 OH B:TYR357 2.7 30.8 1.0
O B:HOH659 3.0 37.4 1.0
NE2 B:GLN247 3.2 37.7 1.0
ND2 B:ASN366 3.2 22.8 1.0
O B:HOH723 3.3 39.9 1.0
CE1 B:TYR357 3.5 19.6 1.0
CZ B:TYR357 3.5 28.0 1.0
NH2 B:ARG250 3.8 51.0 1.0
OE1 B:GLN247 3.9 34.3 1.0
CD B:GLN247 4.0 32.9 1.0
OH B:TYR331 4.1 31.6 1.0
CG B:ASN366 4.1 33.8 1.0
OD1 B:ASN366 4.1 40.6 1.0
NE1 B:TRP330 4.7 30.8 1.0
CZ B:ARG250 4.8 54.5 1.0
CZ2 B:TRP330 4.8 30.4 1.0
CD1 B:TYR357 4.8 21.1 1.0
CE2 B:TYR357 4.9 22.9 1.0
O B:HOH762 4.9 52.4 1.0

Chlorine binding site 3 out of 4 in 6pow

Go back to Chlorine Binding Sites List in 6pow
Chlorine binding site 3 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:53.5
occ:1.00
 OH C:TYR357 2.9 35.6 1.0
ND2 C:ASN366 3.3 30.3 1.0
CE1 C:TYR357 3.3 35.3 1.0
O C:HOH681 3.5 63.0 1.0
CZ C:TYR357 3.5 30.4 1.0
NE2 C:GLN247 3.7 49.9 1.0
OH C:TYR331 4.1 48.2 1.0
CG C:ASN366 4.1 37.6 1.0
OD1 C:ASN366 4.2 30.5 1.0
NH2 C:ARG250 4.3 65.0 1.0
OE1 C:GLN247 4.3 50.4 1.0
CD C:GLN247 4.4 53.2 1.0
OE1 C:GLU361 4.5 46.2 1.0
CD1 C:TYR357 4.6 30.7 1.0
NE1 C:TRP330 4.9 38.1 1.0
CE2 C:TYR357 4.9 34.2 1.0
CZ2 C:TRP330 4.9 48.4 1.0

Chlorine binding site 4 out of 4 in 6pow

Go back to Chlorine Binding Sites List in 6pow
Chlorine binding site 4 out of 4 in the Structure of Human Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-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 Endotheial Nitric Oxide Synthase Heme Domain in Complex with 7-(5-(Aminomethyl)Pyridin-3-Yl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:35.6
occ:1.00
 O D:HOH680 2.8 33.8 1.0
OH D:TYR357 2.9 34.2 1.0
NE2 D:GLN247 3.3 39.9 1.0
ND2 D:ASN366 3.3 33.9 1.0
O D:HOH722 3.5 45.1 1.0
CE1 D:TYR357 3.6 20.2 1.0
CZ D:TYR357 3.7 23.2 1.0
NH2 D:ARG250 3.7 37.5 1.0
OH D:TYR331 3.8 35.9 1.0
OE1 D:GLN247 3.8 51.2 1.0
CD D:GLN247 4.0 43.9 1.0
OD1 D:ASN366 4.0 34.8 1.0
CG D:ASN366 4.1 31.9 1.0
CZ D:ARG250 4.6 39.2 1.0
CZ2 D:TRP330 4.7 33.7 1.0
NE1 D:TRP330 4.7 32.9 1.0
CZ D:TYR331 4.8 34.6 1.0
O D:HOH716 4.9 59.6 1.0
CD1 D:TYR357 4.9 25.6 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 13:25:59 2024

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