scPDB - 4ey6 entry

Protein Data Bank Entry:

PDB ID : 4ey6

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-05-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.520	6.880	6.900	0.330	7.210	4

List of CHEMBLId :

CHEMBL659

Binding Site :

Uniprot Annotation

Name:	Acetylcholinesterase
ID:	ACES_HUMAN
AC:	P22303
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.1.7

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	31.382
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.927	749.250

% Hydrophobic	% Polar
45.05	54.95
According to VolSite

Ligand :

HET Code:	GNT
Formula:	C17H22NO3
Molecular weight:	288.361 g/mol
DrugBank ID:	DB00674
Buried Surface Area:	69.26 %
Polar Surface area:	43.13 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
8.68238	-60.4798	-24.2744

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
C3	CZ3	TRP- 86	3.62	0	Hydrophobic	false
C4	CH2	TRP- 86	3.59	0	Hydrophobic	false
C12	CD2	TRP- 86	3.82	0	Hydrophobic	false
O18	OE1	GLU- 202	2.65	143.88	H-Bond (Ligand Donor)	false
C16	CE1	PHE- 295	3.39	0	Hydrophobic	false
C16	CZ	PHE- 297	3.42	0	Hydrophobic	false
N10	OH	TYR- 337	2.82	127.77	H-Bond (Ligand Donor)	false
C12	CZ	TYR- 337	3.82	0	Hydrophobic	false
C16	CZ	PHE- 338	3.79	0	Hydrophobic	false