scPDB - 2ohu entry

Protein Data Bank Entry:

PDB ID : 2ohu

Resolution :2.350 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:	34.857
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.058	877.500

% Hydrophobic	% Polar
43.08	56.92
According to VolSite

Ligand :

HET Code:	IP7
Formula:	C26H23N5O
Molecular weight:	421.494 g/mol
DrugBank ID:	DB07994
Buried Surface Area:	54.65 %
Polar Surface area:	88.85 Å2

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

Mass center Coordinates

X	Y	Z
69.0548	49.5358	8.89644

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
C31	CD2	LEU- 30	3.94	0	Hydrophobic	false
N1	OD2	ASP- 32	3.13	163.73	H-Bond (Ligand Donor)	false
N8	OD2	ASP- 32	2.82	170.34	H-Bond (Ligand Donor)	false
C9	CB	SER- 35	3.95	0	Hydrophobic	false
C21	CB	SER- 35	3.67	0	Hydrophobic	false
C21	CB	ASN- 37	4.21	0	Hydrophobic	false
C17	CG1	VAL- 69	3.81	0	Hydrophobic	false
C19	CG1	VAL- 69	3.38	0	Hydrophobic	false
C17	CD2	TYR- 71	3.48	0	Hydrophobic	false
N23	NE1	TRP- 76	3.09	167.35	H-Bond (Protein Donor)	false
C26	CD1	ILE- 110	4.15	0	Hydrophobic	false
C11	CD1	ILE- 118	4.02	0	Hydrophobic	false
C20	CD	ARG- 128	4.27	0	Hydrophobic	false
N1	OD1	ASP- 228	2.84	159.75	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 228	3.08	131.74	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 228	2.66	158.89	H-Bond (Ligand Donor)	false
N30	O	GLY- 230	2.7	147.49	H-Bond (Ligand Donor)	false