Atomistry » Chlorine » PDB 5vtk-5w5b » 5vvc
Atomistry »
  Chlorine »
    PDB 5vtk-5w5b »
      5vvc »

Chlorine in PDB 5vvc: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile, PDB code: 5vvc 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) 88.56 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.330, 152.620, 108.740, 90.00, 90.57, 90.00
R / Rfree (%) 20.6 / 27.2

Other elements in 5vvc:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile (pdb code 5vvc). 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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile, PDB code: 5vvc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5vvc

Go back to Chlorine Binding Sites List in 5vvc
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:64.8
occ:1.00
 ND2 A:ASN366 3.0 49.3 1.0
OH A:TYR357 3.0 37.4 1.0
CE1 A:TYR357 3.3 40.3 1.0
OD1 A:ASN366 3.5 50.6 1.0
CG A:ASN366 3.6 49.3 1.0
O A:HOH648 3.6 63.6 1.0
CZ A:TYR357 3.6 36.6 1.0
OH A:TYR331 4.0 70.1 1.0
NE2 A:GLN247 4.1 48.7 1.0
CZ2 A:TRP330 4.2 41.7 1.0
OE1 A:GLN247 4.3 47.9 1.0
NE1 A:TRP330 4.4 41.4 1.0
NH2 A:ARG250 4.5 67.8 1.0
CD1 A:TYR357 4.6 38.9 1.0
CD A:GLN247 4.6 49.3 1.0
CE2 A:TRP330 4.6 42.0 1.0
OE1 A:GLU361 4.9 50.4 1.0
CZ A:TYR331 4.9 68.1 1.0
O A:GLU361 4.9 48.9 1.0
CE2 A:TYR357 5.0 41.1 1.0

Chlorine binding site 2 out of 4 in 5vvc

Go back to Chlorine Binding Sites List in 5vvc
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:67.8
occ:1.00
 O B:HOH659 2.7 39.1 1.0
OH B:TYR357 2.8 40.5 1.0
O B:HOH620 2.9 33.7 1.0
NE2 B:GLN247 3.1 33.6 1.0
ND2 B:ASN366 3.2 35.9 1.0
NH2 B:ARG250 3.5 63.0 1.0
CE1 B:TYR357 3.7 33.8 1.0
CZ B:TYR357 3.7 38.3 1.0
OD1 B:ASN366 3.7 45.3 1.0
CG B:ASN366 3.8 38.1 1.0
OE1 B:GLN247 3.9 29.6 1.0
CD B:GLN247 3.9 34.0 1.0
OH B:TYR331 3.9 36.4 1.0
O B:HOH676 4.4 40.9 1.0
CZ2 B:TRP330 4.6 34.0 1.0
CZ B:ARG250 4.6 60.9 1.0
NE1 B:TRP330 4.8 34.3 1.0
NH2 B:ARG372 4.9 29.1 1.0
CZ B:TYR331 5.0 37.1 1.0

Chlorine binding site 3 out of 4 in 5vvc

Go back to Chlorine Binding Sites List in 5vvc
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:67.9
occ:1.00
 O C:HOH658 3.1 45.6 1.0
ND2 C:ASN366 3.1 50.5 1.0
OH C:TYR357 3.1 36.6 1.0
NE2 C:GLN247 3.5 53.1 1.0
OD1 C:ASN366 3.6 54.5 1.0
CG C:ASN366 3.7 50.9 1.0
CE1 C:TYR357 3.8 40.2 1.0
OH C:TYR331 3.9 50.4 1.0
CZ C:TYR357 3.9 38.7 1.0
NH2 C:ARG250 3.9 63.1 1.0
CD C:GLN247 4.5 54.5 1.0
OE1 C:GLN247 4.6 57.3 1.0
CZ2 C:TRP330 4.6 44.4 1.0
NE1 C:TRP330 4.8 39.9 1.0
OE1 C:GLU361 4.9 51.9 1.0
CZ C:TYR331 5.0 51.4 1.0
NH2 C:ARG372 5.0 52.1 1.0

Chlorine binding site 4 out of 4 in 5vvc

Go back to Chlorine Binding Sites List in 5vvc
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:53.3
occ:1.00
 O D:HOH669 2.5 40.5 1.0
OH D:TYR357 2.7 34.1 1.0
O D:HOH698 2.9 38.0 1.0
NE2 D:GLN247 3.2 43.8 1.0
ND2 D:ASN366 3.2 38.3 1.0
NH2 D:ARG250 3.6 55.5 1.0
CZ D:TYR357 3.7 32.4 1.0
CE1 D:TYR357 3.7 29.9 1.0
OD1 D:ASN366 3.8 43.8 1.0
OH D:TYR331 3.8 36.3 1.0
CG D:ASN366 3.9 39.8 1.0
CD D:GLN247 4.1 46.0 1.0
OE1 D:GLN247 4.2 48.8 1.0
O D:HOH700 4.6 41.9 1.0
CZ2 D:TRP330 4.6 37.9 1.0
CZ D:ARG250 4.6 55.1 1.0
NE1 D:TRP330 4.8 35.6 1.0
O D:HOH657 4.9 46.7 1.0
CZ D:TYR331 4.9 35.4 1.0
OE1 D:GLU361 4.9 41.8 1.0
CE2 D:TYR357 5.0 36.7 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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy