scPDB - 4acu entry

Protein Data Bank Entry:

PDB ID : 4acu

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2011-12-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	24.498
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.682	850.500

% Hydrophobic	% Polar
31.75	68.25
According to VolSite

Ligand :

HET Code:	QN7
Formula:	C24H22F3N5O
Molecular weight:	453.460 g/mol
DrugBank ID:	-
Buried Surface Area:	62.78 %
Polar Surface area:	79.32 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
5.36033	1.15688	-19.9313

Binding mode :

What is Poseview ?

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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
C3	CD1	LEU- 30	4.32	0	Hydrophobic	false
F9	CD1	LEU- 30	3.45	0	Hydrophobic	false
C8	CD2	LEU- 30	3.87	0	Hydrophobic	false
C10	CD2	LEU- 30	4.04	0	Hydrophobic	false
C23	OD1	ASP- 32	3.54	0	Ionic (Ligand Cationic)	false
C23	OD2	ASP- 32	3.32	0	Ionic (Ligand Cationic)	false
N24	OD2	ASP- 32	2.58	147.52	H-Bond (Ligand Donor)	false
N25	OD1	ASP- 32	2.73	171.2	H-Bond (Ligand Donor)	false
C29	CB	SER- 35	3.73	0	Hydrophobic	false
N31	NE1	TRP- 76	3.14	149.81	H-Bond (Protein Donor)	false
C11	CD1	ILE- 110	4.36	0	Hydrophobic	false
C6	CD1	ILE- 110	3.44	0	Hydrophobic	false
C29	CD1	ILE- 118	3.89	0	Hydrophobic	false
C13	CD1	ILE- 118	3.49	0	Hydrophobic	false
N25	OD2	ASP- 228	2.97	157.47	H-Bond (Ligand Donor)	false
C1	CB	ALA- 335	4.19	0	Hydrophobic	false