scPDB - 3h0b entry

Protein Data Bank Entry:

PDB ID : 3h0b

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2009-04-08

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
C	100 %

Ligand binding site composition:

B-Factor:	55.508
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.702	745.875

% Hydrophobic	% Polar
38.01	61.99
According to VolSite

Ligand :

HET Code:	B35
Formula:	C19H20FN4O4
Molecular weight:	387.385 g/mol
DrugBank ID:	DB07415
Buried Surface Area:	64.76 %
Polar Surface area:	120.22 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
62.9876	6.82961	7.62254

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
C11	CD2	LEU- 30	3.74	0	Hydrophobic	false
N21	OD1	ASP- 32	3.44	120.4	H-Bond (Ligand Donor)	false
N21	OD2	ASP- 32	3.07	136.89	H-Bond (Ligand Donor)	false
C6	CB	SER- 35	3.98	0	Hydrophobic	false
C2	CB	SER- 35	3.31	0	Hydrophobic	false
C6	CB	ASN- 37	4.25	0	Hydrophobic	false
F	CG1	VAL- 69	3.7	0	Hydrophobic	false
C7	CZ	TYR- 71	4.25	0	Hydrophobic	false
F	CB	TYR- 71	4.33	0	Hydrophobic	false
C17	CE2	TYR- 71	4.43	0	Hydrophobic	false
F	CE2	TRP- 76	4	0	Hydrophobic	false
F	CE1	PHE- 108	3.39	0	Hydrophobic	false
C17	CE1	PHE- 108	3.87	0	Hydrophobic	false
C14	CD1	ILE- 110	3.83	0	Hydrophobic	false
C17	CZ2	TRP- 115	3.59	0	Hydrophobic	false
C9	CD1	ILE- 118	3.7	0	Hydrophobic	false
C4	CD1	ILE- 118	3.77	0	Hydrophobic	false
C6	CG	ARG- 128	4.33	0	Hydrophobic	false
N21	OD2	ASP- 228	2.67	138.51	H-Bond (Ligand Donor)	false