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Chlorine in PDB 5fvz: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fvz 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) 39.191 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.765, 106.693, 157.447, 90.00, 90.00, 90.00
R / Rfree (%) 17.25 / 21.14

Other elements in 5fvz:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine 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 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 5fvz). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fvz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5fvz

Go back to Chlorine Binding Sites List in 5fvz
Chlorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine


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 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:32.1
occ:1.00
OH A:TYR359 3.0 28.7 1.0
O A:HOH2152 3.1 31.4 1.0
C12 A:W67800 3.1 39.1 1.0
ND2 A:ASN368 3.3 26.3 1.0
NE2 A:GLN249 3.3 29.5 1.0
N11 A:W67800 3.4 42.2 1.0
CE1 A:TYR359 3.6 32.1 1.0
C13 A:W67800 3.7 34.4 1.0
CZ A:TYR359 3.8 29.0 1.0
OH A:TYR333 3.8 32.6 1.0
NH2 A:ARG252 4.0 37.7 1.0
CG A:ASN368 4.1 28.6 1.0
OD1 A:ASN368 4.2 31.1 1.0
OE1 A:GLN249 4.2 34.4 1.0
C09 A:W67800 4.2 27.9 1.0
CD A:GLN249 4.2 34.4 1.0
C16 A:W67800 4.2 43.2 1.0
C14 A:W67800 4.5 36.0 1.0
NE1 A:TRP332 4.6 28.8 1.0
CZ2 A:TRP332 4.6 24.5 1.0
O A:HOH2202 4.6 28.3 1.0
C15 A:W67800 4.7 39.1 1.0
CZ A:TYR333 4.8 31.4 1.0
CD1 A:TYR359 4.8 28.4 1.0
OE1 A:GLU363 4.9 25.9 1.0
CE2 A:TRP332 5.0 29.2 1.0

Chlorine binding site 2 out of 2 in 5fvz

Go back to Chlorine Binding Sites List in 5fvz
Chlorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine


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 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:34.5
occ:1.00
OH B:TYR359 2.9 30.4 1.0
O B:HOH2123 3.1 35.1 1.0
NE2 B:GLN249 3.2 32.1 1.0
C12 B:W67800 3.2 35.2 1.0
ND2 B:ASN368 3.3 30.9 1.0
N11 B:W67800 3.6 39.2 1.0
CE1 B:TYR359 3.6 25.2 1.0
C13 B:W67800 3.7 31.8 1.0
CZ B:TYR359 3.7 27.7 1.0
NH2 B:ARG252 4.0 37.8 1.0
OH B:TYR333 4.0 32.8 1.0
OD1 B:ASN368 4.1 34.0 1.0
CG B:ASN368 4.1 32.8 1.0
CD B:GLN249 4.1 34.5 1.0
C09 B:W67800 4.2 30.6 1.0
OE1 B:GLN249 4.2 31.5 1.0
C16 B:W67800 4.3 39.4 1.0
C14 B:W67800 4.5 34.2 1.0
O B:HOH2159 4.5 33.0 1.0
NE1 B:TRP332 4.6 32.7 1.0
CZ2 B:TRP332 4.6 33.4 1.0
C15 B:W67800 4.8 37.8 1.0
CD1 B:TYR359 4.9 30.4 1.0
CZ B:TYR333 4.9 33.8 1.0
CE2 B:TRP332 5.0 33.9 1.0
OE1 B:GLU363 5.0 26.4 1.0

Reference:

H.Wang, Y.Qin, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition By Optimization of the 2-Aminopyridine-Based Scaffold with A Pyridine Linker. J.Med.Chem. V. 59 4913 2016.
ISSN: ISSN 0022-2623
PubMed: 27050842
DOI: 10.1021/ACS.JMEDCHEM.6B00273
Page generated: Sat Dec 12 11:45:40 2020

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