Chlorine in PDB 8fgo: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgo 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) 40.05 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.889, 153.487, 109.036, 90, 90.79, 90
R / Rfree (%) 18.8 / 22.7

Other elements in 8fgo:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Zinc (Zn) 2 atoms
Fluorine (F) 8 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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgo). 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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8fgo

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Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:62.6
occ:1.00
 F12 A:XVU503 2.7 125.2 1.0
OH A:TYR357 2.9 45.7 1.0
O A:HOH659 3.0 58.0 1.0
CE1 A:TYR357 3.3 41.4 1.0
O A:HOH638 3.3 54.9 1.0
ND2 A:ASN366 3.4 38.2 1.0
NE2 A:GLN247 3.4 55.7 1.0
CZ A:TYR357 3.5 45.3 1.0
F13 A:XVU503 3.8 117.7 1.0
C12 A:XVU503 3.9 116.8 1.0
OD1 A:ASN366 4.1 42.4 1.0
OH A:TYR331 4.1 50.6 1.0
CG A:ASN366 4.2 39.0 1.0
NH2 A:ARG250 4.3 72.0 1.0
CD A:GLN247 4.3 52.5 1.0
C13 A:XVU503 4.3 116.4 1.0
OE1 A:GLN247 4.3 49.4 1.0
OE1 A:GLU361 4.4 50.9 1.0
CD1 A:TYR357 4.5 44.5 1.0
C08 A:XVU503 4.8 85.3 1.0
NE1 A:TRP330 4.8 43.9 1.0
CB A:GLU361 4.9 44.3 1.0
CE2 A:TYR357 4.9 46.2 1.0
CZ2 A:TRP330 5.0 41.8 1.0

Chlorine binding site 2 out of 4 in 8fgo

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Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:44.9
occ:1.00
 OH B:TYR357 2.9 27.2 1.0
O B:HOH658 3.0 33.4 1.0
O B:HOH616 3.1 37.7 1.0
NE2 B:GLN247 3.2 45.8 1.0
ND2 B:ASN366 3.5 25.5 1.0
CE1 B:TYR357 3.5 27.4 1.0
F12 B:XVU503 3.6 135.2 1.0
CZ B:TYR357 3.7 23.1 1.0
NH1 B:ARG250 3.9 52.0 1.0
OH B:TYR331 3.9 29.9 1.0
OE1 B:GLN247 4.1 27.7 1.0
CD B:GLN247 4.1 34.6 1.0
OD1 B:ASN366 4.2 30.1 1.0
CG B:ASN366 4.3 24.5 1.0
C12 B:XVU503 4.5 118.7 1.0
OE1 B:GLU361 4.6 38.4 1.0
C08 B:XVU503 4.6 58.5 1.0
O B:HOH835 4.6 34.0 1.0
F13 B:XVU503 4.6 126.9 1.0
CD1 B:TYR357 4.8 25.3 1.0
NE1 B:TRP330 4.8 22.9 1.0
CZ2 B:TRP330 4.8 25.9 1.0
C13 B:XVU503 4.9 120.5 1.0
CZ B:TYR331 5.0 24.5 1.0

Chlorine binding site 3 out of 4 in 8fgo

Go back to Chlorine Binding Sites List in 8fgo
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:49.7
occ:1.00
 OH C:TYR357 3.0 44.3 1.0
F12 C:XVU503 3.3 125.5 1.0
O C:HOH678 3.3 58.3 1.0
ND2 C:ASN366 3.3 29.2 1.0
CE1 C:TYR357 3.4 36.3 1.0
NE2 C:GLN247 3.4 53.0 1.0
CZ C:TYR357 3.7 38.0 1.0
OD1 C:ASN366 4.1 32.6 1.0
CG C:ASN366 4.1 35.7 1.0
C12 C:XVU503 4.2 117.1 1.0
OH C:TYR331 4.2 39.4 1.0
F13 C:XVU503 4.2 123.4 1.0
O C:HOH732 4.3 43.7 1.0
CD C:GLN247 4.3 49.7 1.0
NH2 C:ARG250 4.3 61.3 1.0
OE1 C:GLN247 4.3 41.9 1.0
OE1 C:GLU361 4.5 37.2 1.0
C08 C:XVU503 4.6 80.4 1.0
C13 C:XVU503 4.6 117.0 1.0
CD1 C:TYR357 4.6 37.0 1.0
CB C:GLU361 4.9 27.9 1.0
NE1 C:TRP330 5.0 40.4 1.0

Chlorine binding site 4 out of 4 in 8fgo

Go back to Chlorine Binding Sites List in 8fgo
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:43.1
occ:1.00
 O D:HOH637 2.8 37.5 1.0
O D:HOH787 3.0 43.6 1.0
OH D:TYR357 3.0 25.8 1.0
NE2 D:GLN247 3.2 47.9 1.0
CE1 D:TYR357 3.6 25.5 1.0
ND2 D:ASN366 3.6 28.5 1.0
CZ D:TYR357 3.8 28.9 1.0
NH2 D:ARG250 3.8 52.2 1.0
F12 D:XVU503 4.0 118.0 1.0
OH D:TYR331 4.1 32.9 1.0
CD D:GLN247 4.1 35.8 1.0
OD1 D:ASN366 4.2 28.8 1.0
OE1 D:GLN247 4.2 33.0 1.0
CG D:ASN366 4.3 33.7 1.0
O D:HOH829 4.4 33.5 1.0
OE1 D:GLU361 4.4 30.1 1.0
C12 D:XVU503 4.5 106.2 1.0
C08 D:XVU503 4.7 53.7 1.0
F13 D:XVU503 4.7 109.3 1.0
CZ D:ARG250 4.8 56.5 1.0
CD1 D:TYR357 4.8 30.7 1.0
C13 D:XVU503 4.9 106.7 1.0
NE1 D:TRP330 4.9 28.4 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Tue Jul 30 09:25:58 2024

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