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Chlorine in PDB 5vvd: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)Benzonitrile

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)Benzonitrile

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)Benzonitrile:
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)Benzonitrile, PDB code: 5vvd 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) 39.12 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.335, 153.135, 109.241, 90.00, 90.78, 90.00
R / Rfree (%) 20.6 / 26.9

Other elements in 5vvd:

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)Benzonitrile 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)Benzonitrile (pdb code 5vvd). 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)Benzonitrile, PDB code: 5vvd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5vvd

Go back to Chlorine Binding Sites List in 5vvd
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)Benzonitrile


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)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:91.6
occ:1.00
 ND2 A:ASN366 3.2 73.7 1.0
OH A:TYR357 3.2 66.7 1.0
NE2 A:GLN247 3.3 76.2 1.0
OD1 A:ASN366 3.5 78.0 1.0
OH A:TYR331 3.6 79.0 1.0
CG A:ASN366 3.7 79.5 1.0
CE1 A:TYR357 4.1 53.3 1.0
CZ A:TYR357 4.1 54.3 1.0
OE1 A:GLN247 4.1 78.7 1.0
CD A:GLN247 4.1 77.9 1.0
CZ2 A:TRP330 4.2 58.2 1.0
NH1 A:ARG250 4.4 98.0 1.0
NE1 A:TRP330 4.6 62.2 1.0
CZ A:TYR331 4.6 78.0 1.0
NH2 A:ARG372 4.7 69.9 1.0
CE2 A:TRP330 4.8 51.4 1.0

Chlorine binding site 2 out of 4 in 5vvd

Go back to Chlorine Binding Sites List in 5vvd
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)Benzonitrile


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)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:79.3
occ:1.00
 OH B:TYR357 2.9 50.5 1.0
ND2 B:ASN366 3.4 40.9 1.0
CE1 B:TYR357 3.4 38.9 1.0
CZ B:TYR357 3.6 43.2 1.0
NE2 B:GLN247 3.6 65.1 1.0
O B:HOH618 3.7 51.0 1.0
OE1 B:GLN247 3.8 43.1 1.0
OH B:TYR331 4.1 43.8 1.0
CD B:GLN247 4.2 53.6 1.0
OD1 B:ASN366 4.2 49.7 1.0
CG B:ASN366 4.2 48.8 1.0
NH2 B:ARG250 4.4 84.6 1.0
CD1 B:TYR357 4.7 42.6 1.0
CZ2 B:TRP330 4.8 36.3 1.0
OE1 B:GLU361 4.9 67.5 1.0
NE1 B:TRP330 4.9 40.9 1.0
CE2 B:TYR357 4.9 43.6 1.0

Chlorine binding site 3 out of 4 in 5vvd

Go back to Chlorine Binding Sites List in 5vvd
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)Benzonitrile


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)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl507

b:1.0
occ:1.00
 OH C:TYR357 3.0 56.1 1.0
ND2 C:ASN366 3.1 57.5 1.0
CE1 C:TYR357 3.5 49.5 1.0
CZ C:TYR357 3.7 53.5 1.0
OD1 C:ASN366 3.8 62.2 1.0
NE2 C:GLN247 3.8 66.9 1.0
CG C:ASN366 3.8 60.1 1.0
NH1 C:ARG250 3.9 94.9 1.0
OH C:TYR331 4.0 69.5 1.0
OE1 C:GLN247 4.2 61.5 1.0
CD C:GLN247 4.5 64.4 1.0
NH2 C:ARG250 4.6 99.1 1.0
CZ C:ARG250 4.6 95.3 1.0
NE1 C:TRP330 4.7 50.6 1.0
CZ2 C:TRP330 4.8 58.9 1.0
CD1 C:TYR357 4.8 48.2 1.0
CZ C:TYR331 5.0 64.9 1.0

Chlorine binding site 4 out of 4 in 5vvd

Go back to Chlorine Binding Sites List in 5vvd
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)Benzonitrile


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)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:69.8
occ:1.00
 OH D:TYR357 2.9 47.4 1.0
O D:HOH604 3.2 74.0 1.0
NE2 D:GLN247 3.3 55.6 1.0
ND2 D:ASN366 3.4 52.5 1.0
NH2 D:ARG250 3.5 87.0 1.0
CE1 D:TYR357 3.6 34.3 1.0
CZ D:TYR357 3.7 40.2 1.0
OD1 D:ASN366 4.0 74.8 1.0
OH D:TYR331 4.1 66.9 1.0
CG D:ASN366 4.2 61.0 1.0
CD D:GLN247 4.2 52.8 1.0
OE1 D:GLN247 4.3 59.8 1.0
CZ D:ARG250 4.7 90.3 1.0
OE1 D:GLU361 4.8 67.2 1.0
CD1 D:TYR357 4.9 35.5 1.0
NE1 D:TRP330 4.9 46.5 1.0
CB D:GLU361 5.0 37.0 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 10:02:57 2025

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