scPDB - 4jpe entry

Protein Data Bank Entry:

PDB ID : 4jpe

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-03-19

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:	20.496
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.134	1137.375

% Hydrophobic	% Polar
35.61	64.39
According to VolSite

Ligand :

HET Code:	1M7
Formula:	C19H22N5O
Molecular weight:	336.411 g/mol
DrugBank ID:	-
Buried Surface Area:	54.87 %
Polar Surface area:	86.08 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
24.9357	15.1732	8.99632

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
C1	CD2	LEU- 78	4.08	0	Hydrophobic	false
C14	OD1	ASP- 80	3.56	0	Ionic (Ligand Cationic)	false
C14	OD2	ASP- 80	3.46	0	Ionic (Ligand Cationic)	false
N15	OD2	ASP- 80	2.74	161.07	H-Bond (Ligand Donor)	false
N18	OD1	ASP- 80	2.77	158.63	H-Bond (Ligand Donor)	false
C25	CB	SER- 83	4	0	Hydrophobic	false
C7	CZ	TYR- 119	3.9	0	Hydrophobic	false
C24	CD1	TYR- 119	3.65	0	Hydrophobic	false
C7	CE1	PHE- 156	3.88	0	Hydrophobic	false
C25	CD1	ILE- 166	3.68	0	Hydrophobic	false
C4	CD1	ILE- 166	3.49	0	Hydrophobic	false
C14	OD2	ASP- 276	3.87	0	Ionic (Ligand Cationic)	false
N18	OD2	ASP- 276	2.79	159.51	H-Bond (Ligand Donor)	false
C17	CB	THR- 279	4.48	0	Hydrophobic	false