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

Enzymatic activity of Structure of Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile, PDB code: 5vvg 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) 62.79 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.410, 106.050, 155.820, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 21.5

Other elements in 5vvg:

The structure of Structure of Bovine Endothelial 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:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile (pdb code 5vvg). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Chlorobenzonitrile, PDB code: 5vvg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5vvg

Go back to Chlorine Binding Sites List in 5vvg
Chlorine binding site 1 out of 4 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Cl503

b:85.1
occ:1.00
 CL2 A:9PM503 0.0 85.1 1.0
C23 A:9PM503 1.8 64.5 1.0
C22 A:9PM503 2.8 56.6 1.0
C24 A:9PM503 2.8 67.8 1.0
C27 A:9PM503 3.0 68.3 1.0
N28 A:9PM503 3.5 59.7 1.0
O1 A:GOL504 3.5 96.7 1.0
C21 A:9PM503 4.1 51.7 1.0
C25 A:9PM503 4.1 60.0 1.0
CZ3 B:TRP76 4.1 44.1 1.0
C1 A:GOL504 4.1 85.6 1.0
C26 A:9PM503 4.6 55.4 1.0
CE3 B:TRP76 4.7 37.0 1.0
CH2 B:TRP76 4.8 45.6 1.0

Chlorine binding site 2 out of 4 in 5vvg

Go back to Chlorine Binding Sites List in 5vvg
Chlorine binding site 2 out of 4 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Cl505

b:65.7
occ:1.00
 NE1 A:TRP358 4.1 37.3 1.0
OG A:SER428 4.1 41.7 1.0
CG1 A:VAL420 4.3 22.8 1.0
CZ2 A:TRP358 4.3 36.9 1.0
CG2 A:VAL420 4.4 23.9 1.0
CG2 A:ILE190 4.4 24.3 1.0
O A:HOH758 4.4 57.1 1.0
CG A:GLN191 4.5 41.2 1.0
CB A:VAL420 4.6 28.0 1.0
CE2 A:TRP358 4.6 37.2 1.0
CMB A:HEM501 4.7 28.8 1.0
CB A:SER428 4.9 37.9 1.0
NE2 A:GLN191 5.0 36.4 1.0

Chlorine binding site 3 out of 4 in 5vvg

Go back to Chlorine Binding Sites List in 5vvg
Chlorine binding site 3 out of 4 in the Structure of Bovine Endothelial 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 3 of Structure of Bovine Endothelial 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:Cl503

b:93.3
occ:1.00
 CL2 B:9PM503 0.0 93.3 1.0
C23 B:9PM503 1.8 64.1 1.0
C22 B:9PM503 2.7 64.0 1.0
C24 B:9PM503 2.8 59.0 1.0
C27 B:9PM503 3.0 56.6 1.0
N28 B:9PM503 3.5 56.4 1.0
CZ3 A:TRP76 3.7 42.0 1.0
C3 B:GOL504 3.9 62.6 1.0
C21 B:9PM503 4.1 54.7 1.0
C1 B:GOL504 4.1 76.0 1.0
CE3 A:TRP76 4.1 40.2 1.0
C25 B:9PM503 4.1 56.0 1.0
CH2 A:TRP76 4.6 36.3 1.0
C2 B:GOL504 4.6 68.3 1.0
C26 B:9PM503 4.6 52.9 1.0
O3 B:GOL504 4.9 63.9 1.0

Chlorine binding site 4 out of 4 in 5vvg

Go back to Chlorine Binding Sites List in 5vvg
Chlorine binding site 4 out of 4 in the Structure of Bovine Endothelial 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 4 of Structure of Bovine Endothelial 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:Cl506

b:62.6
occ:1.00
 NE1 B:TRP358 3.9 34.2 1.0
CG1 B:VAL420 4.2 24.5 1.0
CG2 B:VAL420 4.3 27.8 1.0
CZ2 B:TRP358 4.3 31.4 1.0
CB B:VAL420 4.4 29.4 1.0
OG B:SER428 4.4 38.8 1.0
CG2 B:ILE190 4.5 34.6 1.0
CE2 B:TRP358 4.5 29.7 1.0
CMB B:HEM501 4.5 31.7 1.0
CG B:GLN191 4.6 48.2 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: Fri Jul 26 19:05:05 2024

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