scPDB - 1tqf entry

Protein Data Bank Entry:

PDB ID : 1tqf

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2004-06-17

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:	17.089
Number of residues:	44
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.747	641.250

% Hydrophobic	% Polar
37.37	62.63
According to VolSite

Ligand :

HET Code:	32P
Formula:	C29H35FN3O6S
Molecular weight:	572.668 g/mol
DrugBank ID:	-
Buried Surface Area:	66.63 %
Polar Surface area:	146.81 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
30.5357	44.1411	1.9501

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
F1	CE1	TYR- 14	3.3	0	Hydrophobic	false
C18	CD2	LEU- 30	3.96	0	Hydrophobic	false
C21	CD2	LEU- 30	3.62	0	Hydrophobic	false
C9	CG2	THR- 72	3.79	0	Hydrophobic	false
C10	CB	THR- 72	4.02	0	Hydrophobic	false
C15	CB	THR- 72	3.91	0	Hydrophobic	false
O5	N	GLN- 73	3.04	139.45	H-Bond (Protein Donor)	false
C19	CB	GLN- 73	4.43	0	Hydrophobic	false
C9	CG	GLN- 73	3.51	0	Hydrophobic	false
N3	O	GLN- 73	2.85	157.92	H-Bond (Ligand Donor)	false
C19	CE1	PHE- 108	3.94	0	Hydrophobic	false
C21	CE1	PHE- 108	3.97	0	Hydrophobic	false
N3	O	PHE- 108	2.85	153.02	H-Bond (Ligand Donor)	false
C18	CD1	ILE- 110	4.04	0	Hydrophobic	false
C18	CZ2	TRP- 115	4.01	0	Hydrophobic	false
C19	CH2	TRP- 115	4.23	0	Hydrophobic	false
C21	CD1	ILE- 118	3.67	0	Hydrophobic	false
N2	O	GLY- 230	2.83	152.38	H-Bond (Ligand Donor)	false
C15	CB	THR- 231	4.45	0	Hydrophobic	false
C9	CG2	THR- 231	4.08	0	Hydrophobic	false
C10	CB	THR- 231	4.16	0	Hydrophobic	false
C13	CB	THR- 232	4.26	0	Hydrophobic	false
C26	CB	THR- 232	4.19	0	Hydrophobic	false
C27	CG2	THR- 232	4.13	0	Hydrophobic	false
C4	CB	THR- 232	3.83	0	Hydrophobic	false
O3	N	ASN- 233	3.14	155.66	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 321	3.91	154.59	Pi/Cation	false
C28	CB	ALA- 335	3.81	0	Hydrophobic	false
N1	O	HOH- 436	2.94	152.41	H-Bond (Ligand Donor)	false
O4	O	HOH- 642	3.22	124.71	H-Bond (Protein Donor)	false