Atomistry » Fluorine » PDB 4c6l-4cqj » 4car
Atomistry »
  Fluorine »
    PDB 4c6l-4cqj »
      4car »

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

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

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) 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)Methyl) Quinolin-2-Amine, PDB code: 4car 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) 48.33 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.760, 106.299, 156.676, 90.00, 90.00, 90.00
R / Rfree (%) 15.403 / 19.779

Other elements in 4car:

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

Arsenic (As) 2 atoms
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)Methyl) Quinolin-2-Amine (pdb code 4car). 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)Methyl) Quinolin-2-Amine, PDB code: 4car:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4car

Go back to Fluorine Binding Sites List in 4car
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) 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)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:69.5
occ:1.00
 F23 A:M87800 0.0 69.5 1.0
C23 A:M87800 1.3 65.2 1.0
C22 A:M87800 2.2 60.1 1.0
C24 A:M87800 2.4 69.4 1.0
CD2 A:LEU107 3.3 58.9 1.0
C21 A:M87800 3.5 64.6 1.0
C25 A:M87800 3.6 74.5 1.0
CG A:LEU107 3.8 57.4 1.0
CG1 A:VAL106 3.8 40.9 1.0
C26 A:M87800 4.1 72.6 1.0
CD1 A:LEU107 4.1 58.5 1.0
CE1 A:TYR477 4.2 39.5 1.0
CZ A:TYR477 4.2 47.8 1.0
O A:HOH2145 4.4 50.8 1.0
OH A:TYR477 4.4 51.2 1.0
CH2 B:TRP76 4.5 36.2 1.0
C14 A:M87800 4.6 49.6 1.0
CD1 A:TYR477 4.7 36.8 1.0
CZ3 B:TRP76 4.7 37.8 1.0
CE2 A:TYR477 4.8 50.8 1.0
O A:HOH2144 5.0 49.1 1.0

Fluorine binding site 2 out of 2 in 4car

Go back to Fluorine Binding Sites List in 4car
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) 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)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:71.3
occ:1.00
 F23 B:M87800 0.0 71.3 1.0
C23 B:M87800 1.3 46.7 1.0
C22 B:M87800 2.3 47.8 1.0
C24 B:M87800 2.4 58.7 1.0
CD2 B:LEU107 3.1 42.6 1.0
CG1 B:VAL106 3.4 40.6 1.0
C21 B:M87800 3.5 54.9 1.0
C25 B:M87800 3.6 71.1 1.0
CG B:LEU107 3.7 40.8 1.0
CH2 A:TRP76 4.0 36.9 1.0
CD1 B:LEU107 4.1 45.0 1.0
C26 B:M87800 4.1 70.1 1.0
CE1 B:TYR477 4.3 37.7 1.0
CZ B:TYR477 4.4 48.1 1.0
CZ3 A:TRP76 4.4 35.3 1.0
OH B:TYR477 4.6 53.8 1.0
CD1 B:TYR477 4.8 39.0 1.0
C14 B:M87800 4.8 43.4 1.0
CZ2 A:TRP76 4.8 36.1 1.0
CB B:VAL106 4.8 38.1 1.0
C3 B:GOL880 4.9 57.5 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: Sun Dec 13 12:00:21 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy