Chlorine in PDB 5vus: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile, PDB code: 5vus 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) 55.49 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.690, 110.980, 165.190, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 24.5

Other elements in 5vus:

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

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile (pdb code 5vus). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile, PDB code: 5vus:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5vus

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:0.4
occ:1.00
 CL2 A:9PM803 0.0 0.4 1.0
C23 A:9PM803 1.8 91.1 1.0
C22 A:9PM803 2.8 86.5 1.0
C24 A:9PM803 2.8 0.2 1.0
C27 A:9PM803 3.0 0.4 1.0
CD2 A:LEU337 3.5 73.7 1.0
N28 A:9PM803 3.7 0.7 1.0
C21 A:9PM803 4.1 86.7 1.0
C25 A:9PM803 4.1 0.2 1.0
CD1 A:LEU337 4.1 77.5 1.0
CG A:LEU337 4.2 76.0 1.0
C26 A:9PM803 4.6 97.0 1.0
CE2 A:TYR706 4.6 72.7 1.0
O A:HOH1014 4.8 64.1 1.0
CG A:MET336 4.8 63.7 1.0
CH2 B:TRP306 4.8 61.1 1.0
CD2 A:TYR706 4.9 69.7 1.0
CZ3 B:TRP306 4.9 62.4 1.0

Chlorine binding site 2 out of 2 in 5vus

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:0.6
occ:1.00
 CL2 B:9PM803 0.0 0.6 1.0
C23 B:9PM803 1.8 83.8 1.0
C22 B:9PM803 2.7 77.4 1.0
C24 B:9PM803 2.8 83.3 1.0
C27 B:9PM803 3.1 81.6 1.0
N28 B:9PM803 3.7 80.9 1.0
CG B:MET336 3.8 52.4 1.0
C21 B:9PM803 4.0 74.8 1.0
CD2 B:LEU337 4.0 65.9 1.0
CH2 A:TRP306 4.0 65.2 1.0
CZ3 A:TRP306 4.1 65.4 1.0
C25 B:9PM803 4.1 85.6 1.0
SD B:MET336 4.3 91.9 1.0
C26 B:9PM803 4.6 86.6 1.0
CG B:LEU337 4.6 59.4 1.0
CZ2 A:TRP306 4.8 48.8 1.0
CE3 A:TRP306 4.8 63.1 1.0
O B:HOH1061 4.8 63.2 1.0
CD1 B:LEU337 4.9 73.8 1.0
CE B:MET336 4.9 46.1 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 12:35:11 2020

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