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Fluorine in PDB 4cft: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine, PDB code: 4cft 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) 88.13 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.811, 106.512, 156.948, 90.00, 90.00, 90.00
R / Rfree (%) 16.491 / 19.242

Other elements in 4cft:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine (pdb code 4cft). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine, PDB code: 4cft:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4cft

Go back to Fluorine Binding Sites List in 4cft
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:88.5
occ:1.00
 F23 A:M48801 0.0 88.5 1.0
C23 A:M48801 1.3 93.3 1.0
C24 A:M48801 2.4 92.2 1.0
C22 A:M48801 2.4 94.5 1.0
C25 A:M48801 3.6 94.8 1.0
C21 A:M48801 3.7 94.6 1.0
CZ3 B:TRP76 3.8 47.8 1.0
C26 A:M48801 4.1 95.3 1.0
CH2 B:TRP76 4.6 45.7 1.0
CE3 B:TRP76 4.6 44.1 1.0
C15 A:M48801 4.9 86.6 1.0
C3 A:GOL880 4.9 66.1 1.0

Fluorine binding site 2 out of 2 in 4cft

Go back to Fluorine Binding Sites List in 4cft
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Ethyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:87.4
occ:1.00
 F23 B:M48801 0.0 87.4 1.0
C23 B:M48801 1.3 89.8 1.0
C24 B:M48801 2.4 87.8 1.0
C22 B:M48801 2.4 92.0 1.0
CZ3 A:TRP76 3.6 46.2 1.0
C25 B:M48801 3.6 86.5 1.0
C21 B:M48801 3.7 89.2 1.0
C26 B:M48801 4.1 86.3 1.0
CH2 A:TRP76 4.3 48.6 1.0
CE3 A:TRP76 4.4 45.5 1.0
C3 B:GOL880 4.5 62.5 1.0
C1 B:GOL880 4.7 58.2 1.0
C15 B:M48801 4.9 79.2 1.0
O B:HOH2030 5.0 54.5 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Thu Aug 1 00:43:20 2024

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