scPDB - 4fco entry

Protein Data Bank Entry:

PDB ID : 4fco

Resolution :1.760 Å

Experimental Method : X-ray

Deposition Date : 2012-05-25

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:	13.079
Number of residues:	55
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.897	678.375

% Hydrophobic	% Polar
36.32	63.68
According to VolSite

Ligand :

HET Code:	0U4
Formula:	C42H55N5O5S
Molecular weight:	741.982 g/mol
DrugBank ID:	-
Buried Surface Area:	60.8 %
Polar Surface area:	145.23 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	17

Mass center Coordinates

X	Y	Z
-23.0899	24.1579	-1.28551

Binding mode :

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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
CAA	CD1	LEU- 78	3.86	0	Hydrophobic	false
CAR	CD2	LEU- 78	3.36	0	Hydrophobic	false
OAH	OD1	ASP- 80	3.43	139.13	H-Bond (Ligand Donor)	false
OAH	OD2	ASP- 80	2.63	164.57	H-Bond (Ligand Donor)	false
NBJ	O	GLY- 82	2.97	144.66	H-Bond (Ligand Donor)	false
CBH	CD1	TYR- 119	3.63	0	Hydrophobic	false
CAS	CB	TYR- 119	3.86	0	Hydrophobic	false
CBV	CD1	TYR- 119	4.04	0	Hydrophobic	false
CAB	CG2	THR- 120	3.71	0	Hydrophobic	false
CAZ	CB	THR- 120	4.17	0	Hydrophobic	false
OAD	NE2	GLN- 121	3.21	139.32	H-Bond (Protein Donor)	false
OAE	N	GLN- 121	3.09	148.73	H-Bond (Protein Donor)	false
CAM	CB	GLN- 121	4.49	0	Hydrophobic	false
CBR	CB	GLN- 121	3.75	0	Hydrophobic	false
CAA	CD1	ILE- 158	4.05	0	Hydrophobic	false
CAA	CZ2	TRP- 163	4.22	0	Hydrophobic	false
CAR	CD1	ILE- 166	3.77	0	Hydrophobic	false
CBW	CE1	TYR- 246	4.13	0	Hydrophobic	false
CBB	CD1	ILE- 274	4	0	Hydrophobic	false
NBJ	OD2	ASP- 276	2.56	164.78	H-Bond (Ligand Donor)	false
NBJ	OD2	ASP- 276	2.56	0	Ionic (Ligand Cationic)	false
NBJ	OD1	ASP- 276	3.73	0	Ionic (Ligand Cationic)	false
NBK	O	GLY- 278	3.06	170.03	H-Bond (Ligand Donor)	false
NBL	O	GLY- 278	3.04	170.57	H-Bond (Ligand Donor)	false
CBR	CB	THR- 279	4.44	0	Hydrophobic	false
CBT	CG2	THR- 279	4.07	0	Hydrophobic	false
CAY	CB	THR- 280	4.37	0	Hydrophobic	false
CAV	CB	THR- 280	4.27	0	Hydrophobic	false
CAP	CG2	THR- 280	4.09	0	Hydrophobic	false
OAG	N	ASN- 281	2.98	142.58	H-Bond (Protein Donor)	false
CAB	CD	ARG- 283	4.02	0	Hydrophobic	false
CBC	CB	THR- 377	4.05	0	Hydrophobic	false
CAT	CG2	THR- 377	3.47	0	Hydrophobic	false
CBC	CG2	VAL- 380	4.37	0	Hydrophobic	false
CAK	CB	ALA- 383	3.62	0	Hydrophobic	false