scPDB - 2wu4 entry

Protein Data Bank Entry:

PDB ID : 2wu4

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2009-09-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetylcholinesterase
ID:	ACES_MOUSE
AC:	P21836
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	3.1.1.7

Chains:

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

Ligand binding site composition:

B-Factor:	45.847
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.119	840.375

% Hydrophobic	% Polar
54.62	45.38
According to VolSite

Ligand :

HET Code:	HBP
Formula:	C19H26N4O2
Molecular weight:	342.435 g/mol
DrugBank ID:	-
Buried Surface Area:	66.61 %
Polar Surface area:	72.94 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
33.9194	23.7982	11.1014

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
C24	CZ	TYR- 72	3.26	0	Hydrophobic	false
C11	CE2	TYR- 72	3.37	0	Hydrophobic	false
C8	CB	ASP- 74	4.09	0	Hydrophobic	false
C5	CZ	TYR- 124	4.39	0	Hydrophobic	false
C2	CE1	TYR- 124	4.29	0	Hydrophobic	false
C14	CE1	TYR- 124	3.99	0	Hydrophobic	false
C14	CH2	TRP- 286	4.34	0	Hydrophobic	false
C24	CB	TRP- 286	3.87	0	Hydrophobic	false
C5	CG2	ILE- 294	3.84	0	Hydrophobic	false
C1	CD1	ILE- 294	3.72	0	Hydrophobic	false
C14	CG2	ILE- 294	3.36	0	Hydrophobic	false
C1	CZ	TYR- 341	3.29	0	Hydrophobic	false
C11	CD2	TYR- 341	4.42	0	Hydrophobic	false
C5	CE2	TYR- 341	3.39	0	Hydrophobic	false
O10	NE2	HIS- 447	2.83	149.58	H-Bond (Ligand Donor)	false