scPDB - 2xup entry

Protein Data Bank Entry:

PDB ID : 2xup

Resolution :2.700 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:	42.872
Number of residues:	45
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.153	847.125

% Hydrophobic	% Polar
49.80	50.20
According to VolSite

Ligand :

HET Code:	TZ5
Formula:	C42H46N8
Molecular weight:	662.868 g/mol
DrugBank ID:	DB03005
Buried Surface Area:	62.96 %
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
32.0964	22.6233	10.4027

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
C16	CB	TYR- 72	4.13	0	Hydrophobic	false
C16	CD1	TYR- 72	2.87	0	Hydrophobic	false
C14	CB	ASP- 74	3.76	0	Hydrophobic	false
C1	CD1	LEU- 76	4.05	0	Hydrophobic	false
C30	CB	TRP- 86	4.01	0	Hydrophobic	false
C28	CZ	TYR- 124	3.94	0	Hydrophobic	false
C21	CE2	TYR- 124	3.95	0	Hydrophobic	false
C42	CB	SER- 203	4.01	0	Hydrophobic	false
C21	CH2	TRP- 286	3.38	0	Hydrophobic	false
N2	O	SER- 293	2.71	135.53	H-Bond (Ligand Donor)	false
C7	CG2	ILE- 294	4.26	0	Hydrophobic	false
C21	CE1	PHE- 297	4.36	0	Hydrophobic	false
C23	CE1	PHE- 297	4.17	0	Hydrophobic	false
C35	CB	ALA- 337	3.72	0	Hydrophobic	false
C23	CE2	PHE- 338	4.43	0	Hydrophobic	false
C24	CD2	PHE- 338	4.43	0	Hydrophobic	false
C25	CE2	PHE- 338	3.91	0	Hydrophobic	false
C22	CD2	TYR- 341	4.01	0	Hydrophobic	false
C13	CD2	TYR- 341	3.42	0	Hydrophobic	false
C4	CB	TYR- 341	4.1	0	Hydrophobic	false
C24	CE1	TYR- 341	3.67	0	Hydrophobic	false
N6	O	HOH- 2011	2.54	135.73	H-Bond (Protein Donor)	false