scPDB - 3bug entry

Protein Data Bank Entry:

PDB ID : 3bug

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2008-01-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	3.180	3.180	3.180	0.000	3.180	1

List of CHEMBLId :

CHEMBL255750

Binding Site :

Uniprot Annotation

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

Chains:

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

Ligand binding site composition:

B-Factor:	34.454
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.208	297.000

% Hydrophobic	% Polar
35.23	64.77
According to VolSite

Ligand :

HET Code:	AEH
Formula:	C10H16NO
Molecular weight:	166.240 g/mol
DrugBank ID:	DB07346
Buried Surface Area:	50.34 %
Polar Surface area:	47.87 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-19.8756	40.8679	91.1252

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C5	CD2	LEU- 30	3.89	0	Hydrophobic	false
N12	OD2	ASP- 32	3.01	162.13	H-Bond (Ligand Donor)	false
N12	OD2	ASP- 32	3.01	0	Ionic (Ligand Cationic)	false
O7	O	PHE- 108	2.83	163.08	H-Bond (Ligand Donor)	false
C4	CD1	ILE- 110	3.95	0	Hydrophobic	false
C10	CD1	ILE- 118	4.07	0	Hydrophobic	false
N12	O	HOH- 1071	2.79	123.23	H-Bond (Ligand Donor)	false