scPDB - 2xug entry

Protein Data Bank Entry:

PDB ID : 2xug

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2010-10-19

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:	41.652
Number of residues:	46
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.042	749.250

% Hydrophobic	% Polar
57.66	42.34
According to VolSite

Ligand :

HET Code:	TZ4
Formula:	C42H46N8
Molecular weight:	662.868 g/mol
DrugBank ID:	DB02226
Buried Surface Area:	54.99 %
Polar Surface area:	112.8 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	8
Aromatic rings:	7
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
33.028	23.5481	10.8311

Binding mode :

What is Poseview ?

2D View
3D View

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
DuAr	DuAr	TYR- 72	3.9	0	Aromatic Face/Face	false
C2	CB	TYR- 72	3.94	0	Hydrophobic	false
C16	CZ	TYR- 72	3.45	0	Hydrophobic	false
C10	CD1	LEU- 76	4.24	0	Hydrophobic	false
C41	CG2	THR- 83	3.9	0	Hydrophobic	false
C38	CB	TRP- 86	3.95	0	Hydrophobic	false
C21	CZ	TYR- 124	4.26	0	Hydrophobic	false
C24	CZ	TYR- 124	4.27	0	Hydrophobic	false
C2	CB	GLU- 285	4.19	0	Hydrophobic	false
N1	OE2	GLU- 285	3.49	171.37	H-Bond (Ligand Donor)	false
C21	CZ3	TRP- 286	4.23	0	Hydrophobic	false
C4	CB	TRP- 286	3.58	0	Hydrophobic	false
C5	CE3	TRP- 286	3.22	0	Hydrophobic	false
C3	CB	TRP- 286	3.36	0	Hydrophobic	false
C29	CB	ALA- 337	3.48	0	Hydrophobic	false
C28	CE1	PHE- 338	3.6	0	Hydrophobic	false
C22	CD2	TYR- 341	3.45	0	Hydrophobic	false
C23	CG	TYR- 341	4.05	0	Hydrophobic	false
C25	CD1	TYR- 341	3.71	0	Hydrophobic	false
C11	CB	TYR- 341	4.03	0	Hydrophobic	false
N7	O	HIS- 447	2.96	122.3	H-Bond (Ligand Donor)	false
C28	CB	HIS- 447	3.85	0	Hydrophobic	false