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Fluorine in PDB 6av7: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69, PDB code: 6av7 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) 39.03 / 1.92
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.445, 152.355, 108.655, 90.00, 90.79, 90.00
R / Rfree (%) 20.4 / 25.4

Other elements in 6av7:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 (pdb code 6av7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69, PDB code: 6av7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6av7

Go back to Fluorine Binding Sites List in 6av7
Fluorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:0.3
occ:1.00
 F13 A:W69503 0.0 0.3 1.0
C13 A:W69503 1.3 0.1 1.0
C12 A:W69503 2.4 0.0 1.0
C14 A:W69503 2.4 0.9 1.0
C3D A:HEM501 3.0 76.9 1.0
CBD A:HEM501 3.1 93.6 1.0
C2D A:HEM501 3.2 74.8 1.0
CAD A:HEM501 3.4 81.0 1.0
CZ A:PHE353 3.5 63.6 1.0
C4D A:HEM501 3.5 68.7 1.0
SD A:MET339 3.5 71.3 1.0
C11 A:W69503 3.6 0.1 1.0
C15 A:W69503 3.6 1.0 1.0
CE1 A:PHE353 3.7 70.0 1.0
C1D A:HEM501 3.7 81.0 1.0
CMD A:HEM501 3.8 63.7 1.0
CGD A:HEM501 3.8 95.0 1.0
ND A:HEM501 3.9 67.9 1.0
CG2 A:VAL336 4.0 59.5 1.0
O2D A:HEM501 4.1 87.3 1.0
C16 A:W69503 4.1 0.7 1.0
CHA A:HEM501 4.2 61.9 1.0
CG1 A:VAL336 4.2 62.7 1.0
CB A:VAL336 4.4 65.8 1.0
O1D A:HEM501 4.6 0.4 1.0
CHD A:HEM501 4.6 79.8 1.0
CE2 A:PHE353 4.7 66.9 1.0
CE A:MET339 4.8 74.3 1.0
C09 A:W69503 4.9 0.8 1.0
CG A:MET339 4.9 69.8 1.0
C17 A:W69503 4.9 0.9 1.0
C05 A:W69503 5.0 77.5 1.0

Fluorine binding site 2 out of 4 in 6av7

Go back to Fluorine Binding Sites List in 6av7
Fluorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:93.8
occ:1.00
 F13 B:W69503 0.0 93.8 1.0
C13 B:W69503 1.3 97.6 1.0
C12 B:W69503 2.4 91.0 1.0
C14 B:W69503 2.4 0.7 1.0
CBD B:HEM501 2.9 66.1 1.0
SD B:MET339 3.1 50.5 1.0
C3D B:HEM501 3.4 42.2 1.0
C2D B:HEM501 3.4 39.3 1.0
CZ B:PHE353 3.5 38.8 1.0
C11 B:W69503 3.6 71.6 1.0
C15 B:W69503 3.7 0.1 1.0
CAD B:HEM501 3.7 45.5 1.0
CG1 B:VAL336 3.7 35.0 1.0
CG2 B:VAL336 3.7 39.7 1.0
CMD B:HEM501 3.8 35.5 1.0
CE1 B:PHE353 3.8 34.4 1.0
O2D B:HEM501 3.9 80.9 1.0
CGD B:HEM501 3.9 83.4 1.0
C4D B:HEM501 4.0 49.3 1.0
C1D B:HEM501 4.0 43.9 1.0
CB B:VAL336 4.0 38.6 1.0
C16 B:W69503 4.1 80.5 1.0
ND B:HEM501 4.3 44.5 1.0
CG B:MET339 4.4 38.9 1.0
CE B:MET339 4.5 32.4 1.0
CHA B:HEM501 4.7 39.2 1.0
CE2 B:PHE353 4.7 45.0 1.0
C09 B:W69503 4.8 51.6 1.0
CHD B:HEM501 4.8 35.8 1.0
C17 B:W69503 4.9 0.1 1.0

Fluorine binding site 3 out of 4 in 6av7

Go back to Fluorine Binding Sites List in 6av7
Fluorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:0.8
occ:1.00
 F13 C:W69503 0.0 0.8 1.0
C13 C:W69503 1.3 0.3 1.0
C12 C:W69503 2.4 0.1 1.0
C14 C:W69503 2.4 0.1 1.0
CBD C:HEM501 3.0 77.9 1.0
C2D C:HEM501 3.1 47.3 1.0
C3D C:HEM501 3.1 62.2 1.0
CZ C:PHE353 3.4 48.2 1.0
SD C:MET339 3.5 63.3 1.0
CMD C:HEM501 3.6 40.1 1.0
CE1 C:PHE353 3.6 59.0 1.0
C1D C:HEM501 3.6 55.7 1.0
C4D C:HEM501 3.6 65.5 1.0
CAD C:HEM501 3.6 71.7 1.0
C11 C:W69503 3.6 0.5 1.0
C15 C:W69503 3.6 0.3 1.0
ND C:HEM501 3.8 49.6 1.0
O2D C:HEM501 3.9 79.5 1.0
CG2 C:VAL336 3.9 53.0 1.0
CGD C:HEM501 3.9 84.5 1.0
CG1 C:VAL336 4.1 51.5 1.0
C16 C:W69503 4.1 0.0 1.0
CB C:VAL336 4.2 57.8 1.0
CHD C:HEM501 4.4 45.0 1.0
CHA C:HEM501 4.4 54.6 1.0
CE2 C:PHE353 4.6 57.3 1.0
C05 C:W69503 4.7 77.5 1.0
CE C:MET339 4.8 44.7 1.0
C09 C:W69503 4.8 85.6 1.0
C17 C:W69503 4.9 0.1 1.0
CG C:MET339 4.9 55.4 1.0
CD1 C:PHE353 5.0 58.5 1.0

Fluorine binding site 4 out of 4 in 6av7

Go back to Fluorine Binding Sites List in 6av7
Fluorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:0.9
occ:1.00
 F13 D:W69503 0.0 0.9 1.0
C13 D:W69503 1.3 0.1 1.0
C12 D:W69503 2.4 99.6 1.0
C14 D:W69503 2.4 0.6 1.0
CBD D:HEM501 2.9 61.0 1.0
SD D:MET339 3.3 43.8 1.0
CG2 D:VAL336 3.4 34.1 1.0
CG1 D:VAL336 3.5 31.9 1.0
C11 D:W69503 3.6 78.5 1.0
CZ D:PHE353 3.6 34.0 1.0
C15 D:W69503 3.7 0.8 1.0
CB D:VAL336 3.8 33.5 1.0
O2D D:HEM501 3.8 73.2 1.0
C3D D:HEM501 3.9 50.7 1.0
CGD D:HEM501 3.9 79.3 1.0
CAD D:HEM501 4.0 47.6 1.0
CE1 D:PHE353 4.1 29.8 1.0
C2D D:HEM501 4.1 45.2 1.0
C16 D:W69503 4.1 95.1 1.0
C4D D:HEM501 4.3 45.1 1.0
CG D:MET339 4.4 41.4 1.0
CMD D:HEM501 4.5 35.3 1.0
C1D D:HEM501 4.6 44.2 1.0
ND D:HEM501 4.7 38.1 1.0
CE D:MET339 4.8 32.4 1.0
CE2 D:PHE353 4.8 42.0 1.0
C09 D:W69503 4.8 48.9 1.0
CHA D:HEM501 4.9 35.9 1.0
C05 D:W69503 4.9 43.6 1.0
C17 D:W69503 4.9 0.2 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Thu Aug 1 17:44:58 2024

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