scPDB - 4hzt entry

Protein Data Bank Entry:

PDB ID : 4hzt

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-11-15

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:	25.971
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.562	293.625

% Hydrophobic	% Polar
40.23	59.77
According to VolSite

Ligand :

HET Code:	0ZA
Formula:	C21H22ClN4O2
Molecular weight:	397.878 g/mol
DrugBank ID:	-
Buried Surface Area:	65.25 %
Polar Surface area:	76.69 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
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
10.5498	-17.0461	8.20829

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
C22	CB	GLN- 73	4.26	0	Hydrophobic	false
C11	CD2	LEU- 91	3.85	0	Hydrophobic	false
C12	CD2	LEU- 91	3.47	0	Hydrophobic	false
C23	CD1	LEU- 91	3.71	0	Hydrophobic	false
CL1	CD2	TYR- 132	3.91	0	Hydrophobic	false
C7	CE1	TYR- 132	3.5	0	Hydrophobic	false
C1	CB	TYR- 132	4.34	0	Hydrophobic	false
C5	CG	GLN- 134	3.57	0	Hydrophobic	false
C6	CG	GLN- 134	3.82	0	Hydrophobic	false
CL1	CD1	PHE- 169	3.81	0	Hydrophobic	false
C12	CE1	PHE- 169	4.44	0	Hydrophobic	false
C21	CD1	ILE- 171	4.28	0	Hydrophobic	false
C12	CH2	TRP- 176	4.16	0	Hydrophobic	false
C11	CD1	ILE- 179	4.16	0	Hydrophobic	false
N24	N	THR- 293	2.78	173.86	H-Bond (Protein Donor)	false
C18	CB	THR- 293	4.45	0	Hydrophobic	false
O28	N	ASN- 294	3.09	164.48	H-Bond (Protein Donor)	false