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Fluorine in PDB 5tol: Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide

Enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide

All present enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide, PDB code: 5tol was solved by J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.65 / 2.51
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.490, 101.490, 171.237, 90.00, 90.00, 120.00
R / Rfree (%) 20.1 / 25.7

Other elements in 5tol:

The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide also contains other interesting chemical elements:

Bromine (Br) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide (pdb code 5tol). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide, PDB code: 5tol:

Fluorine binding site 1 out of 1 in 5tol

Go back to Fluorine Binding Sites List in 5tol
Fluorine binding site 1 out of 1 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 Complexed with N- (3-((4AS,7AS)-2-Amino-4,4A,5,6-Tetrahydro-7AH-Furo[2,3-D][1, 3]Thiazin-7A-Yl)-4-Fluorophenyl)-5-Bromo-2-Pyridinecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:34.8
occ:1.00
 F27 A:7H3501 0.0 34.8 1.0
C3 A:7H3501 1.3 35.2 1.0
C2 A:7H3501 2.4 33.8 1.0
C4 A:7H3501 2.4 33.9 1.0
O21 A:7H3501 2.7 34.3 1.0
C17 A:7H3501 2.9 34.7 1.0
CZ A:TYR119 3.2 53.8 1.0
OH A:TYR119 3.2 53.3 1.0
C18 A:7H3501 3.2 33.7 1.0
CE1 A:PHE156 3.3 38.4 1.0
CD1 A:PHE156 3.5 39.4 1.0
C20 A:7H3501 3.5 33.0 1.0
CE1 A:TYR119 3.6 52.8 1.0
C5 A:7H3501 3.6 33.9 1.0
CE2 A:TYR119 3.6 52.8 1.0
C1 A:7H3501 3.7 34.9 1.0
C19 A:7H3501 4.1 33.4 1.0
C6 A:7H3501 4.1 36.1 1.0
N25 A:7H3501 4.3 34.5 1.0
CD1 A:TYR119 4.3 53.0 1.0
CD1 A:ILE166 4.3 33.3 1.0
CD2 A:TYR119 4.4 53.5 1.0
C22 A:7H3501 4.4 33.3 1.0
CZ A:PHE156 4.5 41.3 1.0
CG A:TYR119 4.7 53.5 1.0
CG A:PHE156 4.8 41.1 1.0
CD1 A:TRP124 4.8 47.0 1.0

Reference:

Y.J.Wu, J.Guernon, R.Rajamani, J.H.Toyn, M.K.Ahlijanian, C.F.Albright, J.Muckelbauer, C.Chang, D.Camac, J.E.Macor, L.A.Thompson. Discovery of Furo[2,3-D][1,3]Thiazinamines As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors. Bioorg.Med.Chem.Lett. V. 26 5729 2016.
ISSN: ESSN 1464-3405
PubMed: 27816517
DOI: 10.1016/J.BMCL.2016.10.055
Page generated: Thu Aug 1 15:19:05 2024

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