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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;

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;

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

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:
probe atom residue distance (Å) B Occ
A:F501

b:26.0
occ:1.00
F21 A:6WD501 0.0 26.0 1.0
C20 A:6WD501 1.3 26.1 1.0
C19 A:6WD501 2.4 25.9 1.0
C15 A:6WD501 2.4 26.2 1.0
C2 A:6WD501 2.9 26.9 1.0
C1 A:6WD501 3.0 25.4 1.0
C3 A:6WD501 3.0 28.1 1.0
CE1 A:PHE156 3.4 25.3 1.0
CD1 A:PHE156 3.5 24.7 1.0
O A:HOH802 3.6 50.0 1.0
CE2 A:TYR119 3.6 38.1 1.0
C18 A:6WD501 3.6 27.0 1.0
C16 A:6WD501 3.6 25.5 1.0
CD2 A:TYR119 3.8 38.8 1.0
C4 A:6WD501 3.9 31.1 1.0
C17 A:6WD501 4.1 26.2 1.0
CD1 A:ILE166 4.2 16.4 0.4
CZ A:TYR119 4.3 38.8 1.0
N7 A:6WD501 4.4 25.6 1.0
CG A:TYR119 4.6 38.9 1.0
O A:HOH635 4.7 36.1 1.0
C9 A:6WD501 4.7 33.8 1.0
CZ A:PHE156 4.7 25.7 1.0
F22 A:6WD501 4.7 27.8 1.0
OH A:TYR119 4.8 39.3 1.0
CG A:PHE156 4.8 24.8 1.0
C14 A:6WD501 4.9 36.5 1.0
CE1 A:TYR119 4.9 39.5 1.0
CD1 A:ILE166 5.0 18.7 0.6

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

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:
probe atom residue distance (Å) B Occ
A:F501

b:27.8
occ:1.00
F22 A:6WD501 0.0 27.8 1.0
C18 A:6WD501 1.3 27.0 1.0
C17 A:6WD501 2.4 26.2 1.0
C19 A:6WD501 2.4 25.9 1.0
O A:HOH631 3.2 35.4 1.0
CZ2 A:TRP163 3.3 24.0 1.0
CH2 A:TRP163 3.5 22.1 1.0
C16 A:6WD501 3.6 25.5 1.0
C20 A:6WD501 3.6 26.1 1.0
O A:PHE156 4.1 26.4 1.0
CD1 A:ILE158 4.1 30.2 1.0
C15 A:6WD501 4.1 26.2 1.0
CE2 A:TRP163 4.5 24.0 1.0
O A:HOH776 4.6 32.6 1.0
CG1 A:ILE158 4.6 29.2 1.0
CD1 A:ILE166 4.6 16.4 0.4
CD1 A:LEU78 4.7 24.6 1.0
CD2 A:LEU78 4.7 23.2 1.0
F21 A:6WD501 4.7 26.0 1.0
CZ3 A:TRP163 4.8 22.9 1.0
O A:HOH802 4.9 50.0 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: Tue Jul 15 04:53:09 2025

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