scPDB - 4fm8 entry

Protein Data Bank Entry:

PDB ID : 4fm8

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-06-15

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:	28.421
Number of residues:	34
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.622	772.875

% Hydrophobic	% Polar
31.88	68.12
According to VolSite

Ligand :

HET Code:	0UQ
Formula:	C24H33FN3O3S
Molecular weight:	462.601 g/mol
DrugBank ID:	-
Buried Surface Area:	58.11 %
Polar Surface area:	62.67 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
24.7724	36.0044	42.7182

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
C22	CD1	LEU- 30	4.02	0	Hydrophobic	false
C15	CD2	LEU- 30	3.6	0	Hydrophobic	false
N1	OD2	ASP- 32	3.78	0	Ionic (Ligand Cationic)	false
C6	CB	SER- 35	4.16	0	Hydrophobic	false
C4	CE1	TYR- 71	3.74	0	Hydrophobic	false
C6	CZ	TYR- 71	3.71	0	Hydrophobic	false
C7	CD1	TYR- 71	4.37	0	Hydrophobic	false
F1	CD2	TYR- 71	3.65	0	Hydrophobic	false
C13	CB	TYR- 71	3.68	0	Hydrophobic	false
O2	N	GLN- 73	3.17	162.57	H-Bond (Protein Donor)	false
C9	CB	GLN- 73	4	0	Hydrophobic	false
F1	CD1	PHE- 108	3.35	0	Hydrophobic	false
C18	CD1	ILE- 110	4.18	0	Hydrophobic	false
C21	CD1	ILE- 110	3.87	0	Hydrophobic	false
C22	CZ2	TRP- 115	4.48	0	Hydrophobic	false
C6	CD1	ILE- 118	3.89	0	Hydrophobic	false
C20	CD1	ILE- 118	4.04	0	Hydrophobic	false
N1	O	HOH- 775	2.78	161.35	H-Bond (Ligand Donor)	false