Chlorine in PDB 5vvb: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile, PDB code: 5vvb 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) 55.30 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.310, 153.050, 108.681, 90.00, 90.75, 90.00
R / Rfree (%) 20.2 / 26.8

Other elements in 5vvb:

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

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 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-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile (pdb code 5vvb). 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-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile, PDB code: 5vvb:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5vvb

Go back to Chlorine Binding Sites List in 5vvb
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile


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-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:65.4
occ:1.00
 OH A:TYR357 3.1 27.7 1.0
ND2 A:ASN366 3.2 30.8 1.0
CE1 A:TYR357 3.4 23.0 1.0
NE2 A:GLN247 3.5 33.0 1.0
O A:HOH703 3.7 49.3 1.0
CZ A:TYR357 3.7 26.7 1.0
OD1 A:ASN366 4.0 30.3 1.0
CG A:ASN366 4.0 30.3 1.0
NH2 A:ARG250 4.1 61.7 1.0
OH A:TYR331 4.2 37.4 1.0
CD A:GLN247 4.5 39.5 1.0
OE1 A:GLN247 4.6 36.9 1.0
CD1 A:TYR357 4.7 28.7 1.0
OE1 A:GLU361 4.7 40.9 1.0
NE1 A:TRP330 4.8 38.0 1.0
CZ2 A:TRP330 4.9 37.1 1.0
CB A:GLU361 5.0 29.2 1.0

Chlorine binding site 2 out of 4 in 5vvb

Go back to Chlorine Binding Sites List in 5vvb
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile


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-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:34.4
occ:1.00
 OH B:TYR357 2.8 34.0 1.0
O B:HOH679 2.9 29.8 1.0
O B:HOH716 3.0 41.8 1.0
ND2 B:ASN366 3.3 25.8 1.0
NE2 B:GLN247 3.3 26.7 1.0
CE1 B:TYR357 3.5 25.1 1.0
CZ B:TYR357 3.6 30.3 1.0
NH2 B:ARG250 3.7 41.6 1.0
OD1 B:ASN366 3.9 25.3 1.0
CG B:ASN366 4.0 24.8 1.0
OH B:TYR331 4.1 27.7 1.0
CD B:GLN247 4.2 37.2 1.0
OE1 B:GLN247 4.2 42.7 1.0
OE1 B:GLU361 4.6 24.4 1.0
NE1 B:TRP330 4.6 32.2 1.0
CZ2 B:TRP330 4.7 27.7 1.0
CD1 B:TYR357 4.7 22.5 1.0
CZ B:ARG250 4.8 40.4 1.0
O B:HOH650 4.9 39.3 1.0
CB B:GLU361 4.9 16.3 1.0
CE2 B:TYR357 4.9 31.7 1.0

Chlorine binding site 3 out of 4 in 5vvb

Go back to Chlorine Binding Sites List in 5vvb
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile


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-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:66.6
occ:1.00
 OH C:TYR357 3.1 27.7 1.0
ND2 C:ASN366 3.2 48.6 1.0
O C:HOH623 3.3 36.9 1.0
NE2 C:GLN247 3.5 31.4 1.0
CE1 C:TYR357 3.6 28.3 1.0
CZ C:TYR357 3.8 28.3 1.0
OD1 C:ASN366 3.8 36.5 1.0
OH C:TYR331 3.8 39.8 1.0
NH2 C:ARG250 3.9 53.0 1.0
CG C:ASN366 3.9 47.6 1.0
CD C:GLN247 4.4 42.7 1.0
OE1 C:GLN247 4.4 33.6 1.0
CZ2 C:TRP330 4.4 37.4 1.0
NE1 C:TRP330 4.5 34.4 1.0
CE2 C:TRP330 4.8 35.5 1.0
CD1 C:TYR357 4.8 30.8 1.0
OE1 C:GLU361 4.8 43.9 1.0
CZ C:TYR331 4.9 45.4 1.0

Chlorine binding site 4 out of 4 in 5vvb

Go back to Chlorine Binding Sites List in 5vvb
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile


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-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:37.6
occ:1.00
 OH D:TYR357 2.9 35.5 1.0
O D:HOH714 3.0 31.8 1.0
ND2 D:ASN366 3.1 25.9 1.0
O D:HOH643 3.3 29.8 1.0
NE2 D:GLN247 3.3 26.5 1.0
CE1 D:TYR357 3.6 16.2 1.0
CZ D:TYR357 3.7 33.4 1.0
NH2 D:ARG250 3.7 24.6 1.0
OD1 D:ASN366 3.9 33.8 1.0
CG D:ASN366 4.0 31.8 1.0
OE1 D:GLN247 4.0 29.1 1.0
OH D:TYR331 4.1 31.2 1.0
CD D:GLN247 4.1 24.7 1.0
CZ2 D:TRP330 4.4 14.3 1.0
NE1 D:TRP330 4.5 25.4 1.0
O D:HOH731 4.5 31.8 1.0
CZ D:ARG250 4.6 38.5 1.0
OE1 D:GLU361 4.7 26.2 1.0
CD1 D:TYR357 4.8 16.7 1.0
CE2 D:TRP330 4.8 21.8 1.0
O D:HOH605 4.9 33.4 1.0
CZ D:TYR331 5.0 24.2 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Sat Dec 12 12:35:13 2020

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