Chlorine in PDB 6nh8: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine
Protein crystallography data
The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh8
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)
|
55.61 /
1.80
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
59.720,
152.510,
108.530,
90.00,
90.70,
90.00
|
R / Rfree (%)
|
20 /
23.4
|
Other elements in 6nh8:
The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:
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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine
(pdb code 6nh8). 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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh8:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 6nh8
Go back to
Chlorine Binding Sites List in 6nh8
Chlorine binding site 1 out
of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl509
b:59.8
occ:1.00
|
O
|
A:HOH630
|
2.9
|
44.8
|
1.0
|
OH
|
A:TYR357
|
2.9
|
42.5
|
1.0
|
ND2
|
A:ASN366
|
3.0
|
39.8
|
1.0
|
F12
|
A:KMS503
|
3.4
|
0.3
|
1.0
|
CE1
|
A:TYR357
|
3.5
|
34.8
|
1.0
|
NE2
|
A:GLN247
|
3.5
|
49.1
|
1.0
|
OD1
|
A:ASN366
|
3.6
|
36.7
|
1.0
|
CZ
|
A:TYR357
|
3.7
|
38.0
|
1.0
|
CG
|
A:ASN366
|
3.7
|
34.7
|
1.0
|
F13
|
A:KMS503
|
3.9
|
0.5
|
1.0
|
OH
|
A:TYR331
|
4.0
|
46.5
|
1.0
|
NH2
|
A:ARG250
|
4.2
|
69.5
|
1.0
|
OE1
|
A:GLN247
|
4.3
|
47.5
|
1.0
|
CD
|
A:GLN247
|
4.3
|
41.1
|
1.0
|
C12
|
A:KMS503
|
4.5
|
0.0
|
1.0
|
CZ2
|
A:TRP330
|
4.6
|
38.0
|
1.0
|
NE1
|
A:TRP330
|
4.7
|
39.0
|
1.0
|
C13
|
A:KMS503
|
4.7
|
0.1
|
1.0
|
CD1
|
A:TYR357
|
4.7
|
36.2
|
1.0
|
OE1
|
A:GLU361
|
4.9
|
55.4
|
1.0
|
CE2
|
A:TRP330
|
5.0
|
38.3
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 6nh8
Go back to
Chlorine Binding Sites List in 6nh8
Chlorine binding site 2 out
of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl507
b:41.2
occ:1.00
|
OH
|
B:TYR357
|
2.8
|
20.7
|
1.0
|
O
|
B:HOH734
|
3.0
|
37.8
|
1.0
|
NE2
|
B:GLN247
|
3.1
|
24.7
|
1.0
|
O
|
B:HOH627
|
3.3
|
42.7
|
1.0
|
F12
|
B:KMS503
|
3.3
|
0.5
|
1.0
|
ND2
|
B:ASN366
|
3.4
|
22.1
|
1.0
|
CE1
|
B:TYR357
|
3.5
|
17.6
|
1.0
|
CZ
|
B:TYR357
|
3.6
|
18.5
|
1.0
|
NH1
|
B:ARG250
|
3.8
|
66.9
|
1.0
|
OH
|
B:TYR331
|
3.9
|
26.8
|
1.0
|
OD1
|
B:ASN366
|
4.0
|
23.0
|
1.0
|
OE1
|
B:GLN247
|
4.0
|
28.0
|
1.0
|
CD
|
B:GLN247
|
4.0
|
27.8
|
1.0
|
F13
|
B:KMS503
|
4.1
|
0.2
|
1.0
|
CG
|
B:ASN366
|
4.1
|
24.1
|
1.0
|
C12
|
B:KMS503
|
4.5
|
0.6
|
1.0
|
O
|
B:HOH787
|
4.6
|
35.0
|
1.0
|
NE1
|
B:TRP330
|
4.8
|
17.8
|
1.0
|
CZ2
|
B:TRP330
|
4.8
|
23.9
|
1.0
|
CD1
|
B:TYR357
|
4.8
|
17.5
|
1.0
|
C13
|
B:KMS503
|
4.8
|
0.3
|
1.0
|
OE1
|
B:GLU361
|
4.8
|
43.6
|
1.0
|
CE2
|
B:TYR357
|
4.9
|
20.1
|
1.0
|
CZ
|
B:TYR331
|
4.9
|
23.0
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 6nh8
Go back to
Chlorine Binding Sites List in 6nh8
Chlorine binding site 3 out
of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl509
b:46.9
occ:1.00
|
OH
|
C:TYR357
|
2.9
|
34.0
|
1.0
|
F12
|
C:KMS503
|
3.1
|
0.6
|
1.0
|
ND2
|
C:ASN366
|
3.3
|
30.3
|
1.0
|
NE2
|
C:GLN247
|
3.3
|
42.3
|
1.0
|
CE1
|
C:TYR357
|
3.4
|
31.2
|
1.0
|
CZ
|
C:TYR357
|
3.6
|
31.6
|
1.0
|
O
|
C:HOH723
|
3.8
|
51.8
|
1.0
|
OD1
|
C:ASN366
|
4.0
|
32.6
|
1.0
|
CG
|
C:ASN366
|
4.1
|
30.4
|
1.0
|
O
|
C:HOH712
|
4.1
|
43.5
|
1.0
|
NH2
|
C:ARG250
|
4.2
|
50.7
|
1.0
|
OH
|
C:TYR331
|
4.2
|
47.8
|
1.0
|
CD
|
C:GLN247
|
4.3
|
41.7
|
1.0
|
F13
|
C:KMS503
|
4.3
|
0.9
|
1.0
|
OE1
|
C:GLN247
|
4.3
|
35.6
|
1.0
|
C12
|
C:KMS503
|
4.4
|
0.6
|
1.0
|
OE1
|
C:GLU361
|
4.7
|
35.6
|
1.0
|
CD1
|
C:TYR357
|
4.7
|
28.0
|
1.0
|
C13
|
C:KMS503
|
4.8
|
0.3
|
1.0
|
NE1
|
C:TRP330
|
4.9
|
30.1
|
1.0
|
CE2
|
C:TYR357
|
5.0
|
27.5
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 6nh8
Go back to
Chlorine Binding Sites List in 6nh8
Chlorine binding site 4 out
of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl506
b:38.8
occ:1.00
|
OH
|
D:TYR357
|
2.8
|
28.5
|
1.0
|
O
|
D:HOH748
|
2.9
|
37.9
|
1.0
|
F12
|
D:KMS503
|
3.1
|
0.1
|
1.0
|
NE2
|
D:GLN247
|
3.2
|
30.7
|
1.0
|
ND2
|
D:ASN366
|
3.4
|
26.9
|
1.0
|
CE1
|
D:TYR357
|
3.5
|
21.8
|
1.0
|
CZ
|
D:TYR357
|
3.6
|
23.4
|
1.0
|
OH
|
D:TYR331
|
4.0
|
28.8
|
1.0
|
NH2
|
D:ARG250
|
4.0
|
55.9
|
1.0
|
CD
|
D:GLN247
|
4.0
|
34.8
|
1.0
|
OE1
|
D:GLN247
|
4.1
|
28.3
|
1.0
|
OD1
|
D:ASN366
|
4.1
|
25.8
|
1.0
|
F13
|
D:KMS503
|
4.1
|
0.1
|
1.0
|
C12
|
D:KMS503
|
4.2
|
0.1
|
1.0
|
CG
|
D:ASN366
|
4.2
|
21.8
|
1.0
|
O
|
D:HOH784
|
4.3
|
28.1
|
1.0
|
C08
|
D:KMS503
|
4.6
|
51.7
|
1.0
|
C13
|
D:KMS503
|
4.6
|
0.6
|
1.0
|
OE1
|
D:GLU361
|
4.7
|
26.2
|
1.0
|
CD1
|
D:TYR357
|
4.8
|
20.3
|
1.0
|
O
|
D:HOH629
|
4.9
|
52.4
|
1.0
|
NE1
|
D:TRP330
|
4.9
|
21.1
|
1.0
|
CZ2
|
D:TRP330
|
4.9
|
26.8
|
1.0
|
CZ
|
D:ARG250
|
4.9
|
48.1
|
1.0
|
CE2
|
D:TYR357
|
5.0
|
20.0
|
1.0
|
|
Reference:
H.T.Do,
H.Li,
G.Chreifi,
T.L.Poulos,
R.B.Silverman.
Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Sat Dec 12 13:23:58 2020
|