Chlorine in PDB 8fgp: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-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- Methoxypyridin-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- Methoxypyridin-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- Methoxypyridin-2-Amine, PDB code: 8fgp 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) 39.25 / 1.88
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.091, 152.185, 108.685, 90, 90.9, 90
R / Rfree (%) 19.1 / 22.9

Other elements in 8fgp:

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

Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Fluorine (F) 8 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-2-Amine (pdb code 8fgp). 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- Methoxypyridin-2-Amine, PDB code: 8fgp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8fgp

Go back to Chlorine Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:42.8
occ:1.00
 O A:HOH653 2.9 60.4 1.0
OH A:TYR357 3.0 52.2 1.0
NE2 A:GLN247 3.4 60.9 1.0
O A:HOH602 3.4 56.6 1.0
ND2 A:ASN366 3.5 38.3 1.0
CE1 A:TYR357 3.5 47.8 1.0
CZ A:TYR357 3.7 45.2 1.0
C16 A:XW5503 3.8 85.4 1.0
OD1 A:ASN366 3.9 43.6 1.0
CG A:ASN366 4.1 41.8 1.0
C18 A:XW5503 4.1 91.0 1.0
CD A:GLN247 4.4 54.6 1.0
C17 A:XW5503 4.4 87.4 1.0
C10 A:XW5503 4.5 75.7 1.0
OE1 A:GLN247 4.5 51.2 1.0
OH A:TYR331 4.5 54.0 1.0
C15 A:XW5503 4.6 84.6 1.0
OE1 A:GLU361 4.6 49.9 1.0
C11 A:XW5503 4.6 83.6 1.0
NH2 A:ARG250 4.6 63.8 1.0
CD1 A:TYR357 4.8 47.0 1.0
CB A:GLU361 4.9 49.4 1.0

Chlorine binding site 2 out of 4 in 8fgp

Go back to Chlorine Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:31.0
occ:1.00
 O B:HOH626 3.0 34.3 1.0
OH B:TYR357 3.1 33.6 1.0
O B:HOH722 3.1 32.4 1.0
NE2 B:GLN247 3.4 31.6 1.0
ND2 B:ASN366 3.4 30.2 1.0
CE1 B:TYR357 3.6 33.0 1.0
CZ B:TYR357 3.8 31.6 1.0
C16 B:XW5503 4.0 62.6 1.0
OD1 B:ASN366 4.0 34.2 1.0
CG B:ASN366 4.1 28.7 1.0
CD B:GLN247 4.3 34.6 1.0
OE1 B:GLN247 4.3 35.3 1.0
OH B:TYR331 4.3 33.6 1.0
O B:HOH796 4.3 40.1 1.0
C10 B:XW5503 4.5 47.0 1.0
NH1 B:ARG250 4.5 55.6 1.0
C18 B:XW5503 4.6 70.1 1.0
OE1 B:GLU361 4.6 33.3 1.0
C11 B:XW5503 4.8 52.0 1.0
CD1 B:TYR357 4.8 34.4 1.0
C17 B:XW5503 4.8 71.5 1.0
O B:HOH609 4.9 38.3 1.0
C15 B:XW5503 4.9 68.7 1.0

Chlorine binding site 3 out of 4 in 8fgp

Go back to Chlorine Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl507

b:36.6
occ:1.00
 OH C:TYR357 3.1 40.8 1.0
O C:HOH658 3.1 45.7 1.0
NE2 C:GLN247 3.3 49.1 1.0
ND2 C:ASN366 3.4 33.0 1.0
CE1 C:TYR357 3.6 41.9 1.0
CZ C:TYR357 3.8 40.7 1.0
OD1 C:ASN366 4.0 33.1 1.0
C16 C:XW5503 4.1 84.2 1.0
CG C:ASN366 4.2 34.8 1.0
C10 C:XW5503 4.2 74.8 1.0
CD C:GLN247 4.3 48.6 1.0
NH2 C:ARG250 4.4 46.8 1.0
OE1 C:GLN247 4.4 43.6 1.0
OH C:TYR331 4.5 45.2 1.0
C18 C:XW5503 4.5 84.9 1.0
C11 C:XW5503 4.6 81.5 1.0
OE1 C:GLU361 4.7 39.8 1.0
CD1 C:TYR357 4.8 35.5 1.0

Chlorine binding site 4 out of 4 in 8fgp

Go back to Chlorine Binding Sites List in 8fgp
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- Methoxypyridin-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- Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl506

b:34.3
occ:1.00
 O D:HOH730 3.0 40.9 1.0
O D:HOH611 3.0 39.3 1.0
OH D:TYR357 3.1 33.2 1.0
NE2 D:GLN247 3.3 35.9 1.0
ND2 D:ASN366 3.5 36.8 1.0
CE1 D:TYR357 3.6 27.6 1.0
CZ D:TYR357 3.8 31.0 1.0
C16 D:XW5503 4.0 70.9 1.0
OD1 D:ASN366 4.0 33.0 1.0
NH2 D:ARG250 4.0 44.5 1.0
CG D:ASN366 4.2 32.1 1.0
OH D:TYR331 4.2 34.2 1.0
CD D:GLN247 4.3 35.1 1.0
C10 D:XW5503 4.5 55.7 1.0
OE1 D:GLN247 4.5 34.7 1.0
C20 D:XW5503 4.6 80.9 1.0
OE1 D:GLU361 4.7 37.9 1.0
C11 D:XW5503 4.7 65.7 1.0
C17 D:XW5503 4.8 86.2 1.0
O D:HOH662 4.8 45.0 1.0
C15 D:XW5503 4.9 80.0 1.0
CD1 D:TYR357 4.9 33.9 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 09:26:03 2024

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