scPDB - 3ohf entry

Protein Data Bank Entry:

PDB ID : 3ohf

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2010-08-17

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:	20.895
Number of residues:	48
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.742	783.000

% Hydrophobic	% Polar
35.78	64.22
According to VolSite

Ligand :

HET Code:	3HF
Formula:	C36H47N4O4
Molecular weight:	599.783 g/mol
DrugBank ID:	-
Buried Surface Area:	60.65 %
Polar Surface area:	100.41 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
78.4743	61.6063	84.2694

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
C24	CD1	LEU- 78	4.15	0	Hydrophobic	false
C9	CD2	LEU- 78	3.43	0	Hydrophobic	false
O43	OD1	ASP- 80	3.45	149.9	H-Bond (Ligand Donor)	false
O43	OD2	ASP- 80	2.62	150.94	H-Bond (Ligand Donor)	false
N39	O	GLY- 82	2.94	147.16	H-Bond (Ligand Donor)	false
C13	CB	SER- 83	4.37	0	Hydrophobic	false
C25	CB	SER- 83	4.36	0	Hydrophobic	false
C25	CG1	VAL- 117	3.54	0	Hydrophobic	false
C8	CB	TYR- 119	4.19	0	Hydrophobic	false
C25	CD1	TYR- 119	3.76	0	Hydrophobic	false
C26	CD1	TYR- 119	3.94	0	Hydrophobic	false
C36	CD1	TYR- 119	4.09	0	Hydrophobic	false
C7	CG2	THR- 120	3.6	0	Hydrophobic	false
O41	N	GLN- 121	3.13	151.98	H-Bond (Protein Donor)	false
C28	CG	GLN- 121	3.54	0	Hydrophobic	false
C15	CB	GLN- 121	3.35	0	Hydrophobic	false
C30	CD1	ILE- 158	4.31	0	Hydrophobic	false
C31	CD1	ILE- 158	3.86	0	Hydrophobic	false
C26	CD1	ILE- 166	3.98	0	Hydrophobic	false
N39	OD2	ASP- 276	2.72	169.28	H-Bond (Ligand Donor)	false
N39	OD2	ASP- 276	2.72	0	Ionic (Ligand Cationic)	false
N38	O	GLY- 278	2.95	163.19	H-Bond (Ligand Donor)	false
C15	CG2	THR- 279	3.88	0	Hydrophobic	false
C19	CG2	THR- 279	3.86	0	Hydrophobic	false
O42	N	THR- 280	2.98	168.43	H-Bond (Protein Donor)	false
C2	CD	ARG- 283	4.14	0	Hydrophobic	false