scPDB - 4frj entry

Protein Data Bank Entry:

PDB ID : 4frj

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2012-06-26

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:	21.938
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.758	860.625

% Hydrophobic	% Polar
36.47	63.53
According to VolSite

Ligand :

HET Code:	DWB
Formula:	C22H17ClFN2O3
Molecular weight:	411.833 g/mol
DrugBank ID:	-
Buried Surface Area:	61.78 %
Polar Surface area:	67.68 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
30.8916	49.199	76.8621

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
C12	CD2	LEU- 30	3.63	0	Hydrophobic	false
N19	OD1	ASP- 32	2.79	158.33	H-Bond (Ligand Donor)	false
N19	OD2	ASP- 32	3.45	124.56	H-Bond (Ligand Donor)	false
C1	CB	SER- 35	4.09	0	Hydrophobic	false
C2	CG1	VAL- 69	4.21	0	Hydrophobic	false
C29	CG1	VAL- 69	3.93	0	Hydrophobic	false
C29	CB	TYR- 71	4.07	0	Hydrophobic	false
C18	CD2	TYR- 71	4.23	0	Hydrophobic	false
C1	CB	TYR- 71	3.8	0	Hydrophobic	false
DuAr	DuAr	TYR- 71	3.81	0	Aromatic Face/Face	false
F26	CD1	ILE- 110	3.51	0	Hydrophobic	false
C9	CD1	ILE- 118	3.94	0	Hydrophobic	false
C4	CD1	ILE- 118	3.93	0	Hydrophobic	false
N19	OD2	ASP- 228	2.88	156.28	H-Bond (Ligand Donor)	false