Bromine 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:

Fluorine (F) 1 atom

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine 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:

Bromine binding site 1 out of 1 in 5tol

Go back to Bromine Binding Sites List in 5tol
Bromine 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 Bromine with other atoms in the Br 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:Br501

b:71.1
occ:1.00
 BR16 A:7H3501 0.0 71.1 1.0
C13 A:7H3501 1.9 61.9 1.0
C14 A:7H3501 2.9 61.1 1.0
C12 A:7H3501 2.9 61.8 1.0
OG1 A:THR280 3.5 36.1 1.0
N A:GLY61 3.7 34.7 1.0
CA A:GLY61 3.8 33.3 1.0
CB A:ALA383 3.9 31.5 1.0
N15 A:7H3501 4.2 60.8 1.0
CA A:THR280 4.2 33.7 1.0
CB A:THR280 4.2 34.5 1.0
C11 A:7H3501 4.2 60.8 1.0
CG2 A:THR280 4.4 32.2 1.0
CA A:GLY59 4.4 42.4 1.0
CE2 A:TYR62 4.4 30.4 1.0
C A:GLY59 4.5 41.7 1.0
N A:GLY59 4.5 44.5 1.0
N A:GLN60 4.6 40.3 1.0
N A:THR280 4.6 33.2 1.0
NH1 A:ARG355 4.7 46.7 1.0
C10 A:7H3501 4.7 57.7 1.0
CD2 A:TYR62 4.7 30.8 1.0
C A:GLN60 4.8 37.6 1.0
C A:GLY61 4.9 31.9 1.0
O A:THR279 4.9 31.0 1.0
C A:THR279 5.0 32.4 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: Sat Dec 12 02:30:52 2020

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