scPDB - 1ut6 entry

Protein Data Bank Entry:

PDB ID : 1ut6

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2003-12-04

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_TETCF
AC:	P04058
Organism:	Tetronarce californica
Reign:	Eukaryota
TaxID:	7787
EC Number:	3.1.1.7

Chains:

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

Ligand binding site composition:

B-Factor:	41.750
Number of residues:	39
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	7
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.036	732.375

% Hydrophobic	% Polar
45.16	54.84
According to VolSite

Ligand :

HET Code:	A8N
Formula:	C21H33N3
Molecular weight:	327.507 g/mol
DrugBank ID:	DB04617
Buried Surface Area:	59.6 %
Polar Surface area:	53.81 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
3.02429	66.8949	66.9765

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
C22	CE2	TYR- 70	3.85	0	Hydrophobic	false
C20	CB	ASP- 72	4.07	0	Hydrophobic	false
C15	CZ3	TRP- 84	4.47	0	Hydrophobic	false
C16	CH2	TRP- 84	3.96	0	Hydrophobic	false
C7	CB	TRP- 84	4.02	0	Hydrophobic	false
C14	CE3	TRP- 84	3.69	0	Hydrophobic	false
C18	CZ	TYR- 121	4.5	0	Hydrophobic	false
C21	CZ	TYR- 121	4.17	0	Hydrophobic	false
C15	CB	SER- 200	4.16	0	Hydrophobic	false
C23	CZ2	TRP- 279	3.68	0	Hydrophobic	false
C19	CE1	PHE- 330	4	0	Hydrophobic	false
C17	CZ	PHE- 330	3.48	0	Hydrophobic	false
C1	CB	PHE- 330	3.68	0	Hydrophobic	false
DuAr	DuAr	PHE- 330	3.72	0	Aromatic Face/Face	false
C19	CE2	TYR- 334	3.69	0	Hydrophobic	false
C22	CD2	TYR- 334	4.19	0	Hydrophobic	false
C6	CG2	ILE- 439	3.63	0	Hydrophobic	false
N10	O	HIS- 440	2.87	162.83	H-Bond (Ligand Donor)	false
N11	O	HOH- 2023	3.47	136.5	H-Bond (Ligand Donor)	false