scPDB - 2wf2 entry

Protein Data Bank Entry:

PDB ID : 2wf2

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-04-02

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:	18.430
Number of residues:	45
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.899	1012.500

% Hydrophobic	% Polar
34.67	65.33
According to VolSite

Ligand :

HET Code:	ZY2
Formula:	C32H42N5O5S
Molecular weight:	608.771 g/mol
DrugBank ID:	-
Buried Surface Area:	63.55 %
Polar Surface area:	127.41 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
30.5093	1.21056	34.9204

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
C16	CD1	LEU- 91	3.67	0	Hydrophobic	false
O21	OD1	ASP- 93	3.37	149.7	H-Bond (Ligand Donor)	false
O21	OD2	ASP- 93	2.53	148.86	H-Bond (Ligand Donor)	false
N20	O	GLY- 95	3.04	150.59	H-Bond (Ligand Donor)	false
C48	CB	SER- 96	3.5	0	Hydrophobic	false
C4	CD1	TYR- 132	4.11	0	Hydrophobic	false
C5	CD1	TYR- 132	4.05	0	Hydrophobic	false
C19	CB	TYR- 132	4.02	0	Hydrophobic	false
C48	CD1	TYR- 132	4.34	0	Hydrophobic	false
C9	CB	THR- 133	4.07	0	Hydrophobic	false
C46	CB	THR- 133	4.29	0	Hydrophobic	false
C75	CG2	THR- 133	3.67	0	Hydrophobic	false
O7	N	GLN- 134	3.18	171.57	H-Bond (Protein Donor)	false
C18	CG	GLN- 134	4.5	0	Hydrophobic	false
C8	CB	GLN- 134	3.8	0	Hydrophobic	false
C68	CD1	ILE- 171	3.98	0	Hydrophobic	false
C15	CD1	ILE- 179	3.73	0	Hydrophobic	false
N20	OD1	ASP- 289	3.99	0	Ionic (Ligand Cationic)	false
N20	OD2	ASP- 289	2.69	0	Ionic (Ligand Cationic)	false
N20	OD2	ASP- 289	2.69	165.59	H-Bond (Ligand Donor)	false
N2	O	GLY- 291	2.78	162.37	H-Bond (Ligand Donor)	false
C8	CB	THR- 292	4.48	0	Hydrophobic	false
C9	CG2	THR- 292	4.11	0	Hydrophobic	false
O79	N	THR- 293	3.17	122.57	H-Bond (Protein Donor)	false
C2	CB	THR- 293	4.49	0	Hydrophobic	false
O79	N	ASN- 294	2.99	159.49	H-Bond (Protein Donor)	false
C75	CD	ARG- 296	4.43	0	Hydrophobic	false