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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

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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

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