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Chlorine in PDB 8fgr: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-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-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgr 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) 48.60 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.783, 150.897, 107.428, 90, 90.6, 90
R / Rfree (%) 20.8 / 26.3

Other elements in 8fgr:

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

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

Chlorine binding site 1 out of 4 in 8fgr

Go back to Chlorine Binding Sites List in 8fgr
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:49.4
occ:1.00
 OH A:TYR357 3.0 47.3 1.0
O A:HOH661 3.2 55.9 1.0
NE2 A:GLN247 3.3 56.5 1.0
ND2 A:ASN366 3.3 42.3 1.0
CE1 A:TYR357 3.4 43.6 1.0
CZ A:TYR357 3.7 47.7 1.0
OD1 A:ASN366 3.8 38.3 1.0
NH2 A:ARG250 3.9 62.3 1.0
OH A:TYR331 3.9 53.4 1.0
C12 A:XVZ511 3.9 70.0 1.0
CG A:ASN366 4.0 38.0 1.0
CD A:GLN247 4.1 53.7 1.0
OE1 A:GLN247 4.2 49.3 1.0
C09 A:XVZ511 4.4 60.3 1.0
OE1 A:GLU361 4.5 43.5 1.0
C11 A:XVZ511 4.6 66.0 1.0
CD1 A:TYR357 4.7 45.8 1.0
NE1 A:TRP330 4.7 39.2 1.0
C13 A:XVZ511 4.8 76.0 1.0
C17 A:XVZ511 4.8 78.9 1.0
CZ A:ARG250 4.9 64.3 1.0
CZ2 A:TRP330 4.9 42.9 1.0
CZ A:TYR331 4.9 49.4 1.0

Chlorine binding site 2 out of 4 in 8fgr

Go back to Chlorine Binding Sites List in 8fgr
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:37.5
occ:1.00
 O B:HOH703 2.8 33.0 1.0
OH B:TYR357 2.9 27.2 1.0
O B:HOH612 3.0 35.5 1.0
ND2 B:ASN366 3.2 28.3 1.0
NE2 B:GLN247 3.3 30.0 1.0
CE1 B:TYR357 3.4 27.6 1.0
CZ B:TYR357 3.6 27.2 1.0
OD1 B:ASN366 3.9 31.7 1.0
C12 B:XVZ501 3.9 54.7 1.0
OH B:TYR331 3.9 28.7 1.0
CG B:ASN366 4.0 32.2 1.0
NH1 B:ARG250 4.0 54.9 1.0
OE1 B:GLN247 4.1 33.4 1.0
CD B:GLN247 4.1 35.9 1.0
C09 B:XVZ501 4.2 32.1 1.0
C11 B:XVZ501 4.5 43.1 1.0
OE1 B:GLU361 4.6 37.4 1.0
O B:HOH757 4.7 41.7 1.0
CD1 B:TYR357 4.7 28.2 1.0
NE1 B:TRP330 4.7 24.9 1.0
CZ2 B:TRP330 4.8 23.1 1.0
C13 B:XVZ501 4.8 51.4 1.0
C17 B:XVZ501 4.9 53.7 1.0
CZ B:TYR331 5.0 27.3 1.0
CE2 B:TYR357 5.0 32.2 1.0

Chlorine binding site 3 out of 4 in 8fgr

Go back to Chlorine Binding Sites List in 8fgr
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl510

b:46.4
occ:1.00
 OH C:TYR357 3.0 39.7 1.0
O C:HOH678 3.2 36.5 1.0
NE2 C:GLN247 3.2 45.1 1.0
ND2 C:ASN366 3.3 29.5 1.0
CE1 C:TYR357 3.4 39.3 1.0
CZ C:TYR357 3.6 32.3 1.0
C12 C:XVZ503 3.8 82.0 1.0
OD1 C:ASN366 4.0 33.5 1.0
C09 C:XVZ503 4.0 67.1 1.0
OH C:TYR331 4.1 48.2 1.0
CG C:ASN366 4.1 37.0 1.0
CD C:GLN247 4.1 50.7 1.0
OE1 C:GLN247 4.1 45.4 1.0
C11 C:XVZ503 4.3 72.3 1.0
NH2 C:ARG250 4.4 59.5 1.0
OE1 C:GLU361 4.6 39.5 1.0
CD1 C:TYR357 4.6 35.8 1.0
C13 C:XVZ503 4.8 82.7 1.0
NE1 C:TRP330 5.0 45.3 1.0

Chlorine binding site 4 out of 4 in 8fgr

Go back to Chlorine Binding Sites List in 8fgr
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:38.7
occ:1.00
 O D:HOH720 2.8 42.7 1.0
OH D:TYR357 3.0 32.0 1.0
O D:HOH632 3.0 39.6 1.0
NE2 D:GLN247 3.2 31.1 1.0
ND2 D:ASN366 3.3 34.2 1.0
CE1 D:TYR357 3.5 30.0 1.0
CZ D:TYR357 3.7 27.4 1.0
NH2 D:ARG250 3.8 39.1 1.0
C12 D:XVZ503 3.9 59.0 1.0
OD1 D:ASN366 4.0 34.5 1.0
OH D:TYR331 4.0 37.8 1.0
CG D:ASN366 4.1 36.0 1.0
CD D:GLN247 4.1 42.8 1.0
OE1 D:GLN247 4.2 42.1 1.0
C09 D:XVZ503 4.2 41.4 1.0
O D:HOH693 4.3 42.5 1.0
C11 D:XVZ503 4.5 51.9 1.0
OE1 D:GLU361 4.6 31.6 1.0
CD1 D:TYR357 4.7 28.7 1.0
NE1 D:TRP330 4.8 37.2 1.0
CZ D:ARG250 4.8 36.5 1.0
C13 D:XVZ503 4.9 62.5 1.0
CZ2 D:TRP330 4.9 32.0 1.0
CB D:GLU361 5.0 21.0 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: Sun Jul 13 11:24:26 2025

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