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

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine, PDB code: 8fgq 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) 75.78 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.569, 151.48, 108.348, 90, 91.08, 90
R / Rfree (%) 19.3 / 24.6

Other elements in 8fgq:

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

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

Chlorine binding site 1 out of 4 in 8fgq

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

b:47.0
occ:1.00
 O A:HOH659 3.1 44.4 1.0
OH A:TYR357 3.2 36.7 1.0
O A:HOH638 3.3 57.5 1.0
CE1 A:TYR357 3.4 31.2 1.0
ND2 A:ASN366 3.5 29.3 1.0
NE2 A:GLN247 3.6 60.6 1.0
CZ A:TYR357 3.8 30.0 1.0
OD1 A:ASN366 3.8 33.6 1.0
CG A:ASN366 4.1 34.6 1.0
OE1 A:GLN247 4.2 42.0 1.0
C20 A:V80503 4.3 85.0 1.0
OE1 A:GLU361 4.4 54.0 1.0
CD A:GLN247 4.4 53.6 1.0
C09 A:V80503 4.4 73.8 1.0
OH A:TYR331 4.4 42.2 1.0
C15 A:V80503 4.6 88.5 1.0
CD1 A:TYR357 4.7 29.4 1.0
C18 A:V80503 4.8 97.7 1.0
N19 A:V80503 4.9 88.9 1.0
C16 A:V80503 5.0 82.3 1.0
NH2 A:ARG250 5.0 61.1 1.0
CB A:GLU361 5.0 41.7 1.0

Chlorine binding site 2 out of 4 in 8fgq

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

b:21.0
occ:1.00
 O B:HOH707 3.0 41.8 1.0
OH B:TYR357 3.0 28.1 1.0
O B:HOH686 3.1 52.5 1.0
NE2 B:GLN247 3.2 24.6 1.0
CE1 B:TYR357 3.4 19.1 1.0
ND2 B:ASN366 3.5 27.2 1.0
CZ B:TYR357 3.7 17.4 1.0
C15 B:V80503 3.9 63.8 1.0
OD1 B:ASN366 4.0 27.8 1.0
CD B:GLN247 4.1 25.8 1.0
OE1 B:GLN247 4.1 27.1 1.0
CG B:ASN366 4.2 22.8 1.0
OH B:TYR331 4.4 21.7 1.0
C09 B:V80503 4.4 32.9 1.0
NH1 B:ARG250 4.5 36.8 1.0
C21 B:V80503 4.6 77.5 1.0
C16 B:V80503 4.6 49.4 1.0
OE1 B:GLU361 4.7 41.7 1.0
CD1 B:TYR357 4.7 19.5 1.0
C17 B:V80503 4.8 76.3 1.0
C14 B:V80503 4.8 71.7 1.0
CB B:GLU361 4.9 19.2 1.0

Chlorine binding site 3 out of 4 in 8fgq

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

b:31.0
occ:1.00
 O C:HOH660 2.7 42.7 1.0
OH C:TYR357 3.2 28.6 1.0
NE2 C:GLN247 3.3 53.8 1.0
ND2 C:ASN366 3.3 25.4 1.0
CE1 C:TYR357 3.5 29.6 1.0
CZ C:TYR357 3.8 29.1 1.0
OD1 C:ASN366 4.0 30.4 1.0
C15 C:V80503 4.1 88.2 1.0
CG C:ASN366 4.1 30.5 1.0
CD C:GLN247 4.3 45.9 1.0
C09 C:V80503 4.3 72.7 1.0
OH C:TYR331 4.3 50.1 1.0
OE1 C:GLN247 4.4 36.7 1.0
OE1 C:GLU361 4.5 34.8 1.0
C20 C:V80503 4.6 91.9 1.0
NH2 C:ARG250 4.6 44.7 1.0
C16 C:V80503 4.7 83.7 1.0
CD1 C:TYR357 4.7 26.9 1.0

Chlorine binding site 4 out of 4 in 8fgq

Go back to Chlorine Binding Sites List in 8fgq
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl506

b:22.5
occ:1.00
 OH D:TYR357 3.2 31.1 1.0
NE2 D:GLN247 3.4 38.3 1.0
ND2 D:ASN366 3.5 28.2 1.0
CE1 D:TYR357 3.7 17.9 1.0
CZ D:TYR357 3.9 16.7 1.0
OD1 D:ASN366 4.0 29.1 1.0
NH2 D:ARG250 4.1 39.9 1.0
CG D:ASN366 4.2 28.4 1.0
C21 D:V80503 4.2 69.4 1.0
OH D:TYR331 4.2 26.7 1.0
C15 D:V80503 4.3 68.6 1.0
CD D:GLN247 4.4 29.3 1.0
OE1 D:GLN247 4.4 35.3 1.0
C09 D:V80503 4.4 36.0 1.0
OE1 D:GLU361 4.7 35.4 1.0
C16 D:V80503 4.8 55.7 1.0
CD1 D:TYR357 4.9 19.6 1.0
O2A D:HEM501 4.9 81.6 1.0
CB D:GLU361 5.0 13.1 1.0
N19 D:V80503 5.0 70.4 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: Thu Dec 28 03:12:32 2023

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