scPDB - 3veu entry

Protein Data Bank Entry:

PDB ID : 3veu

Resolution :1.520 Å

Experimental Method : X-ray

Deposition Date : 2012-01-09

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:	16.032
Number of residues:	45
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.885	806.625

% Hydrophobic	% Polar
29.29	70.71
According to VolSite

Ligand :

HET Code:	0GO
Formula:	C33H50N4O3
Molecular weight:	550.775 g/mol
DrugBank ID:	-
Buried Surface Area:	64.09 %
Polar Surface area:	90.69 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
30.235	73.0033	17.6446

Binding mode :

What is Poseview ?

2D View
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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
C17	CD1	LEU- 30	3.5	0	Hydrophobic	false
C27	CD1	LEU- 30	4.16	0	Hydrophobic	false
O31	OD1	ASP- 32	3.49	143.46	H-Bond (Ligand Donor)	false
O31	OD2	ASP- 32	2.67	160.29	H-Bond (Ligand Donor)	false
N22	O	GLY- 34	2.97	139.89	H-Bond (Ligand Donor)	false
C39	CB	SER- 35	3.81	0	Hydrophobic	false
C40	CB	SER- 35	4.33	0	Hydrophobic	false
C39	CG1	VAL- 69	3.7	0	Hydrophobic	false
C20	CD1	TYR- 71	4.03	0	Hydrophobic	false
C24	CD1	TYR- 71	3.93	0	Hydrophobic	false
C30	CB	TYR- 71	3.97	0	Hydrophobic	false
C39	CD1	TYR- 71	3.53	0	Hydrophobic	false
O14	N	THR- 72	3.31	121.49	H-Bond (Protein Donor)	false
C18	CB	THR- 72	3.6	0	Hydrophobic	false
C33	CB	THR- 72	4.35	0	Hydrophobic	false
C26	CD1	ILE- 118	3.96	0	Hydrophobic	false
C40	CB	ILE- 126	3.82	0	Hydrophobic	false
C40	CE1	TYR- 189	4.25	0	Hydrophobic	false
N22	OD1	ASP- 219	3.94	0	Ionic (Ligand Cationic)	false
N22	OD2	ASP- 219	2.69	0	Ionic (Ligand Cationic)	false
N22	OD2	ASP- 219	2.69	157.78	H-Bond (Ligand Donor)	false
N13	O	GLY- 221	2.91	158.61	H-Bond (Ligand Donor)	false
C18	CG2	THR- 222	4.36	0	Hydrophobic	false
N1	OG1	THR- 223	3.35	149.79	H-Bond (Ligand Donor)	false
O10	N	THR- 223	2.97	171.09	H-Bond (Protein Donor)	false