scPDB - 2oah entry

Protein Data Bank Entry:

PDB ID : 2oah

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-12-15

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:	17.606
Number of residues:	44
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.643	678.375

% Hydrophobic	% Polar
30.35	69.65
According to VolSite

Ligand :

HET Code:	QIN
Formula:	C24H38N5O3S2
Molecular weight:	508.720 g/mol
DrugBank ID:	-
Buried Surface Area:	69.9 %
Polar Surface area:	155.66 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
30.3527	41.2874	1.72841

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
S2	CD2	LEU- 30	4.38	0	Hydrophobic	false
C1	CD1	LEU- 30	4.01	0	Hydrophobic	false
N1	OD1	ASP- 32	2.72	157.6	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 32	3.34	129.23	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 32	2.72	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 32	3.34	0	Ionic (Ligand Cationic)	false
C56	CD1	TYR- 71	3.86	0	Hydrophobic	false
C10	CD1	TYR- 71	3.69	0	Hydrophobic	false
C18	CB	THR- 72	4.03	0	Hydrophobic	false
C29	CG2	THR- 72	3.75	0	Hydrophobic	false
C11	CB	THR- 72	4.35	0	Hydrophobic	false
O4	N	THR- 72	3.09	120.56	H-Bond (Protein Donor)	false
O4	N	GLN- 73	2.92	146.03	H-Bond (Protein Donor)	false
C17	CB	GLN- 73	3.71	0	Hydrophobic	false
S2	CD1	ILE- 110	4.1	0	Hydrophobic	false
C5	CD1	ILE- 110	3.91	0	Hydrophobic	false
C56	CD1	ILE- 118	4.01	0	Hydrophobic	false
N1	OD2	ASP- 228	2.85	159.65	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 228	2.85	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 228	3.04	0	Ionic (Ligand Cationic)	false
N35	O	GLY- 230	2.88	156.93	H-Bond (Ligand Donor)	false
N1	O	GLY- 230	2.99	162.26	H-Bond (Ligand Donor)	false
C17	CB	THR- 231	4.49	0	Hydrophobic	false
C18	CG2	THR- 231	4.08	0	Hydrophobic	false
N2	OG1	THR- 232	3.1	122.71	H-Bond (Ligand Donor)	false
O2	N	ASN- 233	2.91	178.39	H-Bond (Protein Donor)	false
C29	CD	ARG- 235	3.8	0	Hydrophobic	false
C4	CB	ALA- 335	4.45	0	Hydrophobic	false