scPDB - 2is0 entry

Protein Data Bank Entry:

PDB ID : 2is0

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-10-16

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:	22.165
Number of residues:	47
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.040	1015.875

% Hydrophobic	% Polar
35.55	64.45
According to VolSite

Ligand :

HET Code:	I03
Formula:	C28H33FN3O6S
Molecular weight:	558.642 g/mol
DrugBank ID:	-
Buried Surface Area:	73.93 %
Polar Surface area:	149.02 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
30.7657	42.5824	2.50279

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
F1	CD1	TYR- 14	3.66	0	Hydrophobic	false
C17	CD1	LEU- 30	4.01	0	Hydrophobic	false
C28	CD2	LEU- 30	3.46	0	Hydrophobic	false
N3	OD2	ASP- 32	3.61	0	Ionic (Ligand Cationic)	false
N3	OD1	ASP- 32	2.71	0	Ionic (Ligand Cationic)	false
N3	OD1	ASP- 32	2.71	170.01	H-Bond (Ligand Donor)	false
O6	OG	SER- 35	2.9	149.37	H-Bond (Protein Donor)	false
C19	CB	TYR- 71	3.79	0	Hydrophobic	false
C22	CG	TYR- 71	3.56	0	Hydrophobic	false
C25	CB	TYR- 71	4.06	0	Hydrophobic	false
O1	NE2	GLN- 73	3.38	151.55	H-Bond (Protein Donor)	false
O5	N	GLN- 73	3.2	127.74	H-Bond (Protein Donor)	false
C24	CB	GLN- 73	4.34	0	Hydrophobic	false
C11	CB	GLN- 73	3.78	0	Hydrophobic	false
C17	CD1	ILE- 110	4.02	0	Hydrophobic	false
C17	CZ2	TRP- 115	3.93	0	Hydrophobic	false
C27	CD1	ILE- 118	4	0	Hydrophobic	false
N3	OD1	ASP- 228	3.49	124.04	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 228	2.86	171.68	H-Bond (Ligand Donor)	false
N3	OD1	ASP- 228	3.49	0	Ionic (Ligand Cationic)	false
N3	OD2	ASP- 228	2.86	0	Ionic (Ligand Cationic)	false
N1	O	GLY- 230	2.99	170.08	H-Bond (Ligand Donor)	false
N3	O	GLY- 230	3.2	137.19	H-Bond (Ligand Donor)	false
C11	CB	THR- 231	4.39	0	Hydrophobic	false
C12	CG2	THR- 231	4.28	0	Hydrophobic	false
C4	CG2	THR- 232	4.04	0	Hydrophobic	false
C14	CB	THR- 232	4.34	0	Hydrophobic	false
C3	CB	THR- 232	4.16	0	Hydrophobic	false
O2	N	ASN- 233	3.01	162.07	H-Bond (Protein Donor)	false
C16	CD	ARG- 235	4.29	0	Hydrophobic	false
C5	CB	ALA- 335	3.76	0	Hydrophobic	false