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Fluorine in PDB 5kqf: (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1
Enzymatic activity of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1
All present enzymatic activity of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1:
3.4.23.46;
3.4.23.46;
Protein crystallography data
The structure of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1, PDB code: 5kqf
was solved by
H.A.Lewis,
Y.J.Wu,
R.Rajamani,
L.A.Thompson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 88.39 / 1.98 |
| Space group | P 61 2 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 102.158, 102.158, 169.780, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 22.1 / 25.1 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1
(pdb code 5kqf). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1, PDB code: 5kqf:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1, PDB code: 5kqf:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5kqf
Go back to
Fluorine Binding Sites List in 5kqf
Fluorine binding site 1 out
of 2 in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1
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 (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1 within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5kqf
Go back to
Fluorine Binding Sites List in 5kqf
Fluorine binding site 2 out
of 2 in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1
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 (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-4-Methyl-6-Pyrimidin-5-Yl- 5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 12) Bound to BACE1 within 5.0Å range:
|
Reference:
Y.J.Wu,
J.Guernon,
J.Shi,
L.Marcin,
M.Higgins,
R.Rajamani,
J.Muckelbauer,
H.Lewis,
C.Chang,
D.Camac,
J.H.Toyn,
M.K.Ahlijanian,
C.F.Albright,
J.E.Macor,
L.A.Thompson.
Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine Beta-Site App Cleaving Enzyme-1 (BACE1) Inhibitors. J.Med.Chem. V. 59 8593 2016.
ISSN: ISSN 0022-2623
PubMed: 27559936
DOI: 10.1021/ACS.JMEDCHEM.6B01012
Page generated: Sun Dec 13 12:26:37 2020
ISSN: ISSN 0022-2623
PubMed: 27559936
DOI: 10.1021/ACS.JMEDCHEM.6B01012
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