scPDB - 3rsv entry

Protein Data Bank Entry:

PDB ID : 3rsv

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-05-02

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:	26.939
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.940	945.000

% Hydrophobic	% Polar
42.14	57.86
According to VolSite

Ligand :

HET Code:	3RS
Formula:	C27H33N3O2
Molecular weight:	431.570 g/mol
DrugBank ID:	-
Buried Surface Area:	60.37 %
Polar Surface area:	77.23 Å2

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

Mass center Coordinates

X	Y	Z
15.4871	-40.2608	10.7924

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
N7	OD2	ASP- 32	2.75	176.01	H-Bond (Ligand Donor)	false
N11	OD1	ASP- 32	2.93	155.57	H-Bond (Ligand Donor)	false
N11	OD2	ASP- 32	3.43	132.4	H-Bond (Ligand Donor)	false
N15	O	GLY- 34	3.05	160.13	H-Bond (Ligand Donor)	false
C30	CB	SER- 35	4.48	0	Hydrophobic	false
C3	CB	SER- 35	4.42	0	Hydrophobic	false
C32	CG1	VAL- 69	4.03	0	Hydrophobic	false
C19	CG1	VAL- 69	4.42	0	Hydrophobic	false
C26	CD1	TYR- 71	4.33	0	Hydrophobic	false
C31	CD1	TYR- 71	4.3	0	Hydrophobic	false
C32	CD1	TYR- 71	4.26	0	Hydrophobic	false
C6	CB	TYR- 71	4.41	0	Hydrophobic	false
C24	CD2	TYR- 71	3.72	0	Hydrophobic	false
C20	CB	TYR- 71	3.63	0	Hydrophobic	false
C24	CD1	PHE- 108	4.43	0	Hydrophobic	false
C22	CB	PHE- 108	4.1	0	Hydrophobic	false
C3	CD1	ILE- 118	3.55	0	Hydrophobic	false
C30	CD1	ILE- 126	4.23	0	Hydrophobic	false
C30	CE1	TYR- 198	3.78	0	Hydrophobic	false
C17	CD1	ILE- 226	3.86	0	Hydrophobic	false
N11	OD2	ASP- 228	2.88	154.93	H-Bond (Ligand Donor)	false
C17	CG2	VAL- 332	4.16	0	Hydrophobic	false