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Chlorine in PDB 6pp2: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2 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) 89.23 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.539, 154.889, 109.180, 90.00, 90.80, 90.00
R / Rfree (%) 19.9 / 24.6

Other elements in 6pp2:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile also contains other interesting chemical elements:

Gadolinium (Gd) 2 atoms
Iron (Fe) 4 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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile (pdb code 6pp2). 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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6pp2

Go back to Chlorine Binding Sites List in 6pp2
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:71.3
occ:1.00
 OH A:TYR357 2.9 33.4 1.0
O A:HOH640 3.0 52.5 1.0
ND2 A:ASN366 3.2 35.1 1.0
O A:HOH601 3.4 61.7 1.0
CE1 A:TYR357 3.5 35.2 1.0
NE2 A:GLN247 3.6 56.4 1.0
CZ A:TYR357 3.6 37.5 1.0
OD1 A:ASN366 3.8 32.5 1.0
CG A:ASN366 3.9 32.6 1.0
NH2 A:ARG250 3.9 60.8 1.0
OH A:TYR331 4.0 47.4 1.0
N28 A:OUM503 4.1 67.9 1.0
OE1 A:GLN247 4.1 52.2 1.0
CD A:GLN247 4.3 49.0 1.0
C27 A:OUM503 4.7 68.9 1.0
CD1 A:TYR357 4.8 32.1 1.0
NE1 A:TRP330 4.8 38.5 1.0
CZ2 A:TRP330 4.8 30.2 1.0
CZ A:TYR331 4.9 43.5 1.0
CE2 A:TYR357 5.0 35.0 1.0

Chlorine binding site 2 out of 4 in 6pp2

Go back to Chlorine Binding Sites List in 6pp2
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:47.6
occ:1.00
 O B:HOH616 3.0 37.3 1.0
NE2 B:GLN247 3.1 24.5 1.0
OH B:TYR357 3.1 33.7 1.0
ND2 B:ASN366 3.4 34.1 1.0
N28 B:OUM503 3.5 65.9 1.0
CE1 B:TYR357 3.6 26.4 1.0
CZ B:TYR357 3.8 24.6 1.0
O B:HOH606 3.9 39.8 1.0
NH2 B:ARG250 4.0 55.4 1.0
OD1 B:ASN366 4.0 28.3 1.0
CD B:GLN247 4.0 29.7 1.0
OE1 B:GLN247 4.1 32.1 1.0
CG B:ASN366 4.2 32.8 1.0
C27 B:OUM503 4.2 68.8 1.0
OH B:TYR331 4.2 27.3 1.0
OE1 B:GLU361 4.5 47.6 1.0
C26 B:OUM503 4.8 61.5 1.0
CD1 B:TYR357 4.9 29.7 1.0
CZ2 B:TRP330 5.0 20.5 1.0

Chlorine binding site 3 out of 4 in 6pp2

Go back to Chlorine Binding Sites List in 6pp2
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:55.0
occ:1.00
 O C:HOH661 3.0 54.7 1.0
OH C:TYR357 3.0 32.2 1.0
ND2 C:ASN366 3.4 31.7 1.0
CE1 C:TYR357 3.6 34.0 1.0
NE2 C:GLN247 3.6 52.9 1.0
O C:HOH711 3.7 55.6 1.0
CZ C:TYR357 3.8 36.1 1.0
OD1 C:ASN366 4.0 32.6 1.0
NH2 C:ARG250 4.1 67.7 1.0
OE1 C:GLN247 4.1 47.1 1.0
CG C:ASN366 4.1 39.0 1.0
OH C:TYR331 4.2 41.9 1.0
CD C:GLN247 4.3 50.7 1.0
N28 C:OUM503 4.4 66.7 1.0
OE1 C:GLU361 4.5 70.7 1.0
CD1 C:TYR357 4.8 35.2 1.0

Chlorine binding site 4 out of 4 in 6pp2

Go back to Chlorine Binding Sites List in 6pp2
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:42.1
occ:1.00
 O D:HOH738 2.9 42.0 1.0
OH D:TYR357 3.1 32.8 1.0
NE2 D:GLN247 3.3 34.6 1.0
N28 D:OUM503 3.3 51.9 1.0
ND2 D:ASN366 3.4 23.9 1.0
CE1 D:TYR357 3.6 20.2 1.0
CZ D:TYR357 3.8 26.6 1.0
NH2 D:ARG250 3.8 67.8 1.0
OD1 D:ASN366 4.0 25.6 1.0
O D:HOH635 4.1 34.9 1.0
OE1 D:GLN247 4.1 32.5 1.0
OH D:TYR331 4.1 28.0 1.0
CD D:GLN247 4.1 35.7 1.0
C27 D:OUM503 4.2 62.2 1.0
CG D:ASN366 4.2 28.2 1.0
OE1 D:GLU361 4.6 61.4 1.0
CD1 D:TYR357 4.8 16.8 1.0
CZ D:ARG250 4.9 57.0 1.0
C26 D:OUM503 4.9 59.4 1.0
CZ2 D:TRP330 5.0 24.6 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Mon Jul 29 13:27:12 2024

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