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Fluorine in PDB 4xry: Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Enzymatic activity of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
All present enzymatic activity of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex:
1.14.14.1;
1.14.14.1;
Protein crystallography data
The structure of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex, PDB code: 4xry
was solved by
E.F.Johnson,
Y.Fan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 39.16 / 2.50 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 57.064, 192.341, 247.304, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 20.8 / 25.1 |
Other elements in 4xry:
The structure of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex also contains other interesting chemical elements:
| Iron | (Fe) | 4 atoms |
| Zinc | (Zn) | 17 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
(pdb code 4xry). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex, PDB code: 4xry:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;
In total 8 binding sites of Fluorine where determined in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex, PDB code: 4xry:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;
Fluorine binding site 1 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 1 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 2 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 2 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 3 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 3 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 4 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 4 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 5 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 5 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 6 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 6 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 7 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 7 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Fluorine binding site 8 out of 8 in 4xry
Go back to
Fluorine Binding Sites List in 4xry
Fluorine binding site 8 out
of 8 in the Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex within 5.0Å range:
|
Reference:
M.A.Brodney,
E.M.Beck,
C.R.Butler,
G.Barreiro,
E.F.Johnson,
D.Riddell,
K.Parris,
C.E.Nolan,
Y.Fan,
K.Atchison,
C.Gonzales,
A.E.Robshaw,
S.D.Doran,
M.W.Bundesmann,
L.Buzon,
J.Dutra,
K.Henegar,
E.Lachapelle,
X.Hou,
B.N.Rogers,
J.Pandit,
R.Lira,
L.Martinez-Alsina,
P.Mikochik,
J.C.Murray,
K.Ogilvie,
L.Price,
S.M.Sakya,
A.Yu,
Y.Zhang,
B.T.O'neill.
Utilizing Structures of CYP2D6 and BACE1 Complexes to Reduce Risk of Drug-Drug Interactions with A Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem. V. 58 3223 2015.
ISSN: ISSN 0022-2623
PubMed: 25781223
DOI: 10.1021/ACS.JMEDCHEM.5B00191
Page generated: Thu Aug 1 06:44:38 2024
ISSN: ISSN 0022-2623
PubMed: 25781223
DOI: 10.1021/ACS.JMEDCHEM.5B00191
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