Atomistry » Chlorine » PDB 5vus-5w5j » 5vus
Atomistry »
  Chlorine »
    PDB 5vus-5w5j »
      5vus »

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 Jul 12 10:02:56 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy