Chlorine in PDB 6av6: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.13 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.643, 152.780, 108.882, 90.00, 90.78, 90.00
R / Rfree (%) 19.4 / 23.9

Other elements in 6av6:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine (pdb code 6av6). 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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6av6

Go back to Chlorine Binding Sites List in 6av6
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:67.6
occ:1.00
OH A:TYR357 2.9 51.5 1.0
NE2 A:GLN247 3.3 59.0 1.0
ND2 A:ASN366 3.4 48.2 1.0
CE1 A:TYR357 3.6 48.1 1.0
OD1 A:ASN366 3.7 51.6 1.0
CZ A:TYR357 3.7 49.7 1.0
OH A:TYR331 3.9 67.2 1.0
CG A:ASN366 4.0 55.7 1.0
CD A:GLN247 4.2 64.1 1.0
OE1 A:GLN247 4.2 58.7 1.0
NH1 A:ARG250 4.3 92.4 1.0
C12 A:W68502 4.4 0.5 1.0
F13 A:W68502 4.6 0.2 1.0
CZ2 A:TRP330 4.6 52.6 1.0
NE1 A:TRP330 4.7 60.8 1.0
OE1 A:GLU361 4.7 59.5 1.0
C13 A:W68502 4.8 0.9 1.0
CZ A:TYR331 4.9 66.9 1.0
CD1 A:TYR357 4.9 47.1 1.0

Chlorine binding site 2 out of 4 in 6av6

Go back to Chlorine Binding Sites List in 6av6
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:50.0
occ:1.00
OH B:TYR357 2.8 36.2 1.0
O B:HOH676 2.9 43.3 1.0
ND2 B:ASN366 3.1 29.0 1.0
O B:HOH652 3.2 43.0 1.0
NE2 B:GLN247 3.3 32.6 1.0
CE1 B:TYR357 3.6 24.1 1.0
F13 B:W68504 3.6 0.9 1.0
CZ B:TYR357 3.7 29.9 1.0
OD1 B:ASN366 3.7 37.0 1.0
NH2 B:ARG250 3.8 60.6 1.0
CG B:ASN366 3.8 36.7 1.0
OH B:TYR331 3.9 36.6 1.0
CD B:GLN247 4.2 33.3 1.0
OE1 B:GLN247 4.2 37.6 1.0
C12 B:W68504 4.3 94.0 1.0
C13 B:W68504 4.4 0.4 1.0
CZ2 B:TRP330 4.6 32.0 1.0
NE1 B:TRP330 4.8 31.8 1.0
O B:HOH702 4.8 41.4 1.0
OE1 B:GLU361 4.8 46.2 1.0
CZ B:ARG250 4.9 64.7 1.0
CD1 B:TYR357 4.9 23.1 1.0
CZ B:TYR331 4.9 29.7 1.0

Chlorine binding site 3 out of 4 in 6av6

Go back to Chlorine Binding Sites List in 6av6
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl507

b:61.6
occ:1.00
OH C:TYR357 3.0 43.0 1.0
ND2 C:ASN366 3.3 40.3 1.0
NE2 C:GLN247 3.4 53.2 1.0
CE1 C:TYR357 3.6 41.9 1.0
CZ C:TYR357 3.8 39.1 1.0
OD1 C:ASN366 3.9 53.0 1.0
NH2 C:ARG250 4.1 70.5 1.0
CG C:ASN366 4.1 50.8 1.0
OH C:TYR331 4.1 68.2 1.0
OE1 C:GLN247 4.2 56.4 1.0
CD C:GLN247 4.3 61.7 1.0
F13 C:W68503 4.3 0.4 1.0
C12 C:W68503 4.5 0.4 1.0
C13 C:W68503 4.9 99.8 1.0
CD1 C:TYR357 4.9 44.5 1.0
NE1 C:TRP330 4.9 42.2 1.0
CZ2 C:TRP330 4.9 49.0 1.0
OE1 C:GLU361 5.0 47.8 1.0

Chlorine binding site 4 out of 4 in 6av6

Go back to Chlorine Binding Sites List in 6av6
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-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 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:46.4
occ:1.00
OH D:TYR357 2.7 32.4 1.0
O D:HOH660 2.8 49.3 1.0
ND2 D:ASN366 3.2 36.5 1.0
O D:HOH639 3.3 55.0 1.0
NE2 D:GLN247 3.4 42.9 1.0
F13 D:W68503 3.4 0.4 1.0
NH2 D:ARG250 3.5 62.3 1.0
CZ D:TYR357 3.6 27.8 1.0
CE1 D:TYR357 3.6 30.0 1.0
OH D:TYR331 3.9 37.9 1.0
OD1 D:ASN366 4.0 39.7 1.0
CG D:ASN366 4.0 43.0 1.0
C12 D:W68503 4.1 91.6 1.0
OE1 D:GLN247 4.1 47.1 1.0
CD D:GLN247 4.2 49.5 1.0
C13 D:W68503 4.2 0.3 1.0
CZ D:ARG250 4.5 60.1 1.0
O D:HOH693 4.7 40.4 1.0
CZ2 D:TRP330 4.7 30.1 1.0
NE1 D:TRP330 4.8 36.3 1.0
CZ D:TYR331 4.9 36.8 1.0
CE2 D:TYR357 4.9 35.1 1.0
NH1 D:ARG250 4.9 51.3 1.0
CD1 D:TYR357 4.9 26.6 1.0
C08 D:W68503 5.0 36.5 1.0
OE1 D:GLU361 5.0 39.1 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Sat Dec 12 12:44:40 2020

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