scPDB - 1vot entry

Protein Data Bank Entry:

PDB ID : 1vot

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 1996-06-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.760	6.760	6.760	0.000	6.760	2

List of CHEMBLId :

CHEMBL1255901

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:	16.631
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.180	573.750

% Hydrophobic	% Polar
54.71	45.29
According to VolSite

Ligand :

HET Code:	HUP
Formula:	C15H19N2O
Molecular weight:	243.324 g/mol
DrugBank ID:	DB04864
Buried Surface Area:	75.29 %
Polar Surface area:	56.74 Å2

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

Mass center Coordinates

X	Y	Z
3.18561	68.0136	63.0859

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
C6	CZ3	TRP- 84	4.32	0	Hydrophobic	false
C9	CZ2	TRP- 84	3.76	0	Hydrophobic	false
C15	CE2	TYR- 121	3.89	0	Hydrophobic	false
O1	OH	TYR- 130	2.59	159.76	H-Bond (Protein Donor)	false
C15	CE1	PHE- 290	4	0	Hydrophobic	false
C9	CD1	PHE- 330	4.24	0	Hydrophobic	false
C13	CE2	PHE- 330	4.28	0	Hydrophobic	false
C15	CE1	PHE- 331	3.97	0	Hydrophobic	false
C9	CE1	TYR- 442	4.15	0	Hydrophobic	false
N1	O	HOH- 619	3.02	170.88	H-Bond (Ligand Donor)	false