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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 BACE1

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

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:

Resolution Low / High (Å) 48.90 / 2.12
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.059, 102.059, 170.843, 90.00, 90.00, 120.00
R / Rfree (%) 21.3 / 24.4

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:

Fluorine (F) 2 atoms

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 5kr8

Go back to Iodine Binding Sites List in 5kr8
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

A full contact list of Iodine with other atoms in the I binding site number 1 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I501

b:96.2
occ:1.00
 O A:HOH692 3.1 24.9 1.0
OG A:SER153 3.4 28.7 1.0
N A:SER153 3.6 26.4 1.0
CA A:GLU152 3.7 29.0 1.0
N A:GLU152 3.8 32.5 1.0
C A:GLU152 3.8 27.1 1.0
CD2 A:HIS93 3.8 37.9 1.0
C A:THR151 3.9 38.3 1.0
O A:THR151 4.0 44.4 1.0
CB A:SER153 4.1 28.1 1.0
CB A:HIS93 4.3 28.1 1.0
CG2 A:ILE150 4.3 19.7 1.0
CE2 A:PHE157 4.3 31.3 1.0
CG A:HIS93 4.4 33.4 1.0
CA A:SER153 4.5 32.9 1.0
O A:ILE150 4.5 25.8 1.0
O A:GLU152 4.6 28.3 1.0
CA A:THR151 4.7 35.8 1.0
C A:ILE150 4.8 28.8 1.0
CB A:ALA91 4.9 21.0 1.0
CD2 A:PHE157 4.9 26.8 1.0
N A:THR151 4.9 29.4 1.0
NE2 A:HIS93 5.0 34.9 1.0

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 Aug 11 21:20:08 2024

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