scPDB - 2oht entry

Protein Data Bank Entry:

PDB ID : 2oht

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-01-10

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:	29.983
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.112	239.625

% Hydrophobic	% Polar
30.99	69.01
According to VolSite

Ligand :

HET Code:	IP6
Formula:	C20H18N4
Molecular weight:	314.384 g/mol
DrugBank ID:	DB07993
Buried Surface Area:	50.73 %
Polar Surface area:	66.73 Å2

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

Mass center Coordinates

X	Y	Z
69.7297	48.5489	8.13708

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
C24	CD2	LEU- 30	3.86	0	Hydrophobic	false
C23	CD2	LEU- 30	3.78	0	Hydrophobic	false
N1	OD2	ASP- 32	3.14	161.71	H-Bond (Ligand Donor)	false
N8	OD2	ASP- 32	2.9	164.42	H-Bond (Ligand Donor)	false
C9	CB	SER- 35	4.21	0	Hydrophobic	false
C18	CD1	ILE- 110	3.8	0	Hydrophobic	false
C15	CD1	ILE- 118	3.93	0	Hydrophobic	false
N1	OD2	ASP- 228	3.17	141.42	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 228	2.96	153.18	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 228	2.99	155.42	H-Bond (Ligand Donor)	false
N22	O	GLY- 230	2.84	141.13	H-Bond (Ligand Donor)	false