sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Beta-secretase 1
ID:	BACE1_HUMAN
AC:	P56817
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.23.46

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Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

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Ligand binding site composition:

B-Factor:	29.943
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
0.829	789.750

% Hydrophobic	% Polar
37.18	62.82
According to VolSite

HET Code:	SII
Formula:	C28H36FN5O2
Molecular weight:	493.616 g/mol
DrugBank ID:	-
Buried Surface Area:	59.89 %
Polar Surface area:	79.84 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

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Mass center Coordinates

X	Y	Z
30.5649	39.9061	-0.156639

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