scPDB - 2xuk entry

Protein Data Bank Entry:

PDB ID : 2xuk

Resolution :2.750 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
B	100 %

Ligand binding site composition:

B-Factor:	54.462
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.058	850.500

% Hydrophobic	% Polar
49.21	50.79
According to VolSite

Ligand :

HET Code:	TZ5
Formula:	C42H46N8
Molecular weight:	662.868 g/mol
DrugBank ID:	DB03005
Buried Surface Area:	56.15 %
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
10.1176	-8.76388	-37.5292

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	3.77	0	Aromatic Face/Face	false
C8	CB	TYR- 72	4.02	0	Hydrophobic	false
C14	CD1	LEU- 76	3.82	0	Hydrophobic	false
DuAr	DuAr	TRP- 86	3.9	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 86	3.98	0	Aromatic Face/Face	false
C30	CB	TRP- 86	3.97	0	Hydrophobic	false
C22	CZ	TYR- 124	4.17	0	Hydrophobic	false
C28	CZ	TYR- 124	3.99	0	Hydrophobic	false
C42	CB	SER- 203	4.25	0	Hydrophobic	false
C7	CB	GLU- 285	3.87	0	Hydrophobic	false
C21	CE2	TRP- 286	3.7	0	Hydrophobic	false
C22	CZ2	TRP- 286	3.95	0	Hydrophobic	false
C8	CE3	TRP- 286	3.23	0	Hydrophobic	false
C6	CB	TRP- 286	3.49	0	Hydrophobic	false
C6	CB	TRP- 286	3.49	0	Hydrophobic	false
C35	CB	ALA- 337	3.62	0	Hydrophobic	false
C24	CD2	PHE- 338	4.06	0	Hydrophobic	false
C25	CE2	PHE- 338	4.07	0	Hydrophobic	false
C23	CD2	TYR- 341	3.45	0	Hydrophobic	false
C24	CG	TYR- 341	4.15	0	Hydrophobic	false
C25	CE1	TYR- 341	3.89	0	Hydrophobic	false
C15	CB	TYR- 341	3.98	0	Hydrophobic	false
C36	CZ2	TRP- 439	3.49	0	Hydrophobic	false
N8	O	HIS- 447	2.78	157.58	H-Bond (Ligand Donor)	false