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Chlorine in PDB 5uo9: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.87 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.376, 152.087, 108.219, 90.00, 90.59, 90.00
R / Rfree (%) 21.2 / 27.6

Other elements in 5uo9:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine (pdb code 5uo9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5uo9

Go back to Chlorine Binding Sites List in 5uo9
Chlorine binding site 1 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:68.0
occ:1.00
 ND2 A:ASN366 2.8 38.9 1.0
OH A:TYR357 2.9 42.0 1.0
CE1 A:TYR357 3.5 39.1 1.0
CZ A:TYR357 3.6 39.8 1.0
CG A:ASN366 3.6 43.5 1.0
OD1 A:ASN366 3.7 41.0 1.0
OH A:TYR331 4.0 51.2 1.0
NE2 A:GLN247 4.0 50.1 1.0
NH2 A:ARG250 4.2 67.4 1.0
OE1 A:GLN247 4.4 49.7 1.0
NE1 A:TRP330 4.5 34.3 1.0
CZ2 A:TRP330 4.5 44.4 1.0
CD A:GLN247 4.7 50.1 1.0
CD1 A:TYR357 4.7 38.7 1.0
CE2 A:TRP330 4.9 40.7 1.0
CZ A:TYR331 4.9 55.2 1.0
OE1 A:GLU361 4.9 67.2 1.0
O A:GLU361 5.0 46.3 1.0
CE2 A:TYR357 5.0 42.2 1.0

Chlorine binding site 2 out of 5 in 5uo9

Go back to Chlorine Binding Sites List in 5uo9
Chlorine binding site 2 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:50.4
occ:1.00
 OH B:TYR357 2.8 34.8 1.0
NE2 B:GLN247 3.1 40.4 1.0
ND2 B:ASN366 3.2 33.9 1.0
NH2 B:ARG250 3.4 70.6 1.0
CE1 B:TYR357 3.6 31.8 1.0
CZ B:TYR357 3.6 33.5 1.0
OE1 B:GLN247 3.7 31.8 1.0
CD B:GLN247 3.8 33.6 1.0
OH B:TYR331 3.8 40.5 1.0
OD1 B:ASN366 4.1 53.4 1.0
CG B:ASN366 4.1 43.1 1.0
CZ B:ARG250 4.5 61.6 1.0
NE1 B:TRP330 4.6 35.4 1.0
CZ2 B:TRP330 4.7 28.9 1.0
CZ B:TYR331 4.8 32.8 1.0
CD1 B:TYR357 4.9 30.9 1.0
OE1 B:GLU361 4.9 51.1 1.0
CE2 B:TYR357 5.0 29.1 1.0

Chlorine binding site 3 out of 5 in 5uo9

Go back to Chlorine Binding Sites List in 5uo9
Chlorine binding site 3 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl507

b:71.0
occ:1.00
 OH C:TYR357 3.0 37.7 1.0
ND2 C:ASN366 3.2 41.3 1.0
CE1 C:TYR357 3.4 39.4 1.0
NE2 C:GLN247 3.5 52.9 1.0
CZ C:TYR357 3.7 40.3 1.0
OH C:TYR331 4.0 57.9 1.0
CG C:ASN366 4.1 39.2 1.0
OD1 C:ASN366 4.1 34.9 1.0
OE1 C:GLN247 4.2 45.1 1.0
NH2 C:ARG250 4.2 79.1 1.0
CD C:GLN247 4.3 46.9 1.0
CD1 C:TYR357 4.7 38.3 1.0
CZ2 C:TRP330 4.8 36.2 1.0
OE1 C:GLU361 4.8 49.2 1.0
NE1 C:TRP330 5.0 40.2 1.0
CZ C:TYR331 5.0 57.9 1.0

Chlorine binding site 4 out of 5 in 5uo9

Go back to Chlorine Binding Sites List in 5uo9
Chlorine binding site 4 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:48.0
occ:1.00
 O D:HOH683 2.9 56.8 1.0
OH D:TYR357 2.9 34.4 1.0
NE2 D:GLN247 3.1 44.6 1.0
ND2 D:ASN366 3.3 30.4 1.0
NH2 D:ARG250 3.6 57.8 1.0
CE1 D:TYR357 3.6 29.6 1.0
CZ D:TYR357 3.8 31.0 1.0
OH D:TYR331 3.9 49.5 1.0
OE1 D:GLN247 3.9 49.1 1.0
CD D:GLN247 3.9 44.7 1.0
OD1 D:ASN366 4.0 44.3 1.0
CG D:ASN366 4.1 35.8 1.0
CZ D:ARG250 4.7 55.5 1.0
NE1 D:TRP330 4.7 37.3 1.0
CZ2 D:TRP330 4.8 28.6 1.0
CD1 D:TYR357 4.9 30.6 1.0
CZ D:TYR331 4.9 41.2 1.0

Chlorine binding site 5 out of 5 in 5uo9

Go back to Chlorine Binding Sites List in 5uo9
Chlorine binding site 5 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl510

b:79.2
occ:1.00
 O8 D:BTB504 2.6 52.7 1.0
GD D:GD507 2.7 51.2 1.0
O D:HOH602 3.5 27.7 1.0
O4 D:BTB504 3.8 49.6 1.0
O D:THR319 3.8 51.7 1.0
C8 D:BTB504 3.9 46.8 1.0
CD2 D:LEU320 4.1 51.2 1.0
C4 D:BTB504 4.1 65.8 1.0
C7 D:BTB504 4.1 50.0 1.0
N D:BTB504 4.6 63.5 1.0
C D:THR319 4.7 54.6 1.0
OE1 D:GLU321 4.9 68.4 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Fri Jul 26 18:11:23 2024

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