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Atomistry » Iodine » PDB 5kkg-5nfi » 5kr8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Iodine » PDB 5kkg-5nfi » 5kr8 » |
Iodine in PDB 5kr8: (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1Enzymatic activity of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1
All present enzymatic activity of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1:
3.4.23.46; Protein crystallography data
The structure of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1, PDB code: 5kr8
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:
Other elements in 5kr8:
The structure of (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1 also contains other interesting chemical elements:
Iodine Binding Sites:
The binding sites of Iodine atom in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1
(pdb code 5kr8). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1, PDB code: 5kr8: Iodine binding site 1 out of 1 in 5kr8Go back to![]() ![]()
Iodine binding site 1 out
of 1 in the (4~{S},6~{S})-4-[2,4-Bis(Fluoranyl)Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol- 4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine (Compound 5) Bound to BACE1
![]() Mono view ![]() Stereo pair view
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.
Page generated: Fri Aug 8 19:56:47 2025
ISSN: ISSN 0022-2623 PubMed: 27559936 DOI: 10.1021/ACS.JMEDCHEM.6B01012 |
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