scPDB - 2q15 entry

Protein Data Bank Entry:

PDB ID : 2q15

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2007-05-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.600	7.890	7.960	0.210	8.100	3

List of CHEMBLId :

CHEMBL244347

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:	42.208
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.931	928.125

% Hydrophobic	% Polar
42.55	57.45
According to VolSite

Ligand :

HET Code:	3MR
Formula:	C31H43N4O2
Molecular weight:	503.699 g/mol
DrugBank ID:	-
Buried Surface Area:	60.26 %
Polar Surface area:	72.77 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
68.8724	48.5923	9.26403

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
C37	CD2	LEU- 30	4.17	0	Hydrophobic	false
C36	CD1	LEU- 30	3.3	0	Hydrophobic	false
N30	OD1	ASP- 32	3.23	121.98	H-Bond (Ligand Donor)	false
N32	OD1	ASP- 32	2.63	161.94	H-Bond (Ligand Donor)	false
C31	OD1	ASP- 32	3.36	0	Ionic (Ligand Cationic)	false
C31	OD2	ASP- 32	3.43	0	Ionic (Ligand Cationic)	false
C37	CB	ASP- 32	4.41	0	Hydrophobic	false
C29	CB	SER- 35	3.9	0	Hydrophobic	false
C26	CG1	VAL- 69	4.3	0	Hydrophobic	false
C6	CE2	TYR- 71	3.95	0	Hydrophobic	false
C9	CZ	TYR- 71	4.01	0	Hydrophobic	false
C16	CE1	TYR- 71	4.21	0	Hydrophobic	false
C18	CB	TYR- 71	4.26	0	Hydrophobic	false
C21	CB	TYR- 71	3.34	0	Hydrophobic	false
C35	CE1	PHE- 108	4	0	Hydrophobic	false
C24	CB	PHE- 108	4.14	0	Hydrophobic	false
C35	CH2	TRP- 115	3.87	0	Hydrophobic	false
C28	CD1	ILE- 118	3.46	0	Hydrophobic	false
C37	CD1	ILE- 118	3.22	0	Hydrophobic	false
C11	CE1	TYR- 198	3.85	0	Hydrophobic	false
C12	CD1	ILE- 226	4.02	0	Hydrophobic	false
C31	OD2	ASP- 228	3.85	0	Ionic (Ligand Cationic)	false
N32	OD2	ASP- 228	2.82	150.07	H-Bond (Ligand Donor)	false
C13	CB	THR- 329	4.05	0	Hydrophobic	false
C12	CG2	VAL- 332	4.21	0	Hydrophobic	false