scPDB - 4i11 entry

Protein Data Bank Entry:

PDB ID : 4i11

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2012-11-19

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:	29.700
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.800	428.625

% Hydrophobic	% Polar
45.67	54.33
According to VolSite

Ligand :

HET Code:	1CH
Formula:	C20H22N2O2
Molecular weight:	322.401 g/mol
DrugBank ID:	-
Buried Surface Area:	51.66 %
Polar Surface area:	66.13 Å2

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

Mass center Coordinates

X	Y	Z
10.2719	-16.814	8.58671

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
C23	CB	GLN- 73	4.05	0	Hydrophobic	false
C12	CD2	LEU- 91	3.65	0	Hydrophobic	false
C11	CD2	LEU- 91	3.7	0	Hydrophobic	false
C22	CD1	LEU- 91	3.78	0	Hydrophobic	false
C7	CE1	TYR- 132	3.65	0	Hydrophobic	false
C6	CB	TYR- 132	4.26	0	Hydrophobic	false
C23	CD1	ILE- 171	4.17	0	Hydrophobic	false
C12	CH2	TRP- 176	4.18	0	Hydrophobic	false
C11	CD1	ILE- 179	4.19	0	Hydrophobic	false
O17	N	THR- 293	2.71	162.78	H-Bond (Protein Donor)	false
C18	CB	THR- 293	4.42	0	Hydrophobic	false