scPDB - 3ohh entry

Protein Data Bank Entry:

PDB ID : 3ohh

Resolution :2.010 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
B	100 %

Ligand binding site composition:

B-Factor:	18.933
Number of residues:	52
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.820	914.625

% Hydrophobic	% Polar
28.04	71.96
According to VolSite

Ligand :

HET Code:	3HH
Formula:	C34H38F2N5O4
Molecular weight:	618.693 g/mol
DrugBank ID:	-
Buried Surface Area:	62.59 %
Polar Surface area:	124.2 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
55.9264	19.6612	5.33762

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
C8	CD1	LEU- 78	4.17	0	Hydrophobic	false
C53	CD2	LEU- 78	3.53	0	Hydrophobic	false
O63	OD2	ASP- 80	2.62	162.13	H-Bond (Ligand Donor)	false
O63	OD1	ASP- 80	3.48	141.88	H-Bond (Ligand Donor)	false
N39	O	GLY- 82	2.94	151.51	H-Bond (Ligand Donor)	false
C67	CB	SER- 83	4.38	0	Hydrophobic	false
C77	CB	SER- 83	4.14	0	Hydrophobic	false
C77	CG1	VAL- 117	3.53	0	Hydrophobic	false
F1	CD2	TYR- 119	3.8	0	Hydrophobic	false
C37	CD1	TYR- 119	4.15	0	Hydrophobic	false
C48	CD1	TYR- 119	3.96	0	Hydrophobic	false
C57	CB	TYR- 119	4.03	0	Hydrophobic	false
C77	CD1	TYR- 119	3.67	0	Hydrophobic	false
C70	CB	TYR- 119	4.45	0	Hydrophobic	false
C1	CB	THR- 120	3.95	0	Hydrophobic	false
C10	CG	GLN- 121	4.25	0	Hydrophobic	false
F1	CD1	PHE- 156	3.22	0	Hydrophobic	false
F2	CD1	ILE- 158	3.66	0	Hydrophobic	false
C15	CD1	ILE- 158	3.83	0	Hydrophobic	false
F2	CZ2	TRP- 163	3.26	0	Hydrophobic	false
C48	CD1	ILE- 166	3.79	0	Hydrophobic	false
N39	OD2	ASP- 276	2.7	161.14	H-Bond (Ligand Donor)	false
N39	OD2	ASP- 276	2.7	0	Ionic (Ligand Cationic)	false
N39	OD1	ASP- 276	3.99	0	Ionic (Ligand Cationic)	false
N35	O	GLY- 278	2.91	159.86	H-Bond (Ligand Donor)	false
C4	CG2	THR- 279	3.65	0	Hydrophobic	false
C6	CG2	THR- 279	3.59	0	Hydrophobic	false
O33	N	THR- 280	3.17	173.86	H-Bond (Protein Donor)	false
N2	O	HOH- 880	2.81	151.13	H-Bond (Protein Donor)	false