scPDB - 1acj entry

Protein Data Bank Entry:

PDB ID : 1acj

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1993-08-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.400	7.400	7.400	0.000	7.400	1

List of CHEMBLId :

CHEMBL95

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:	11.939
Number of residues:	27
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.891	327.375

% Hydrophobic	% Polar
53.61	46.39
According to VolSite

Ligand :

HET Code:	THA
Formula:	C13H15N2
Molecular weight:	199.272 g/mol
DrugBank ID:	DB00382
Buried Surface Area:	65.17 %
Polar Surface area:	40.15 Å2

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

Mass center Coordinates

X	Y	Z
4.64807	70.0609	65.9309

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
C11	CH2	TRP- 84	4.17	0	Hydrophobic	false
C12	CZ3	TRP- 84	3.82	0	Hydrophobic	false
C10	CB	TRP- 84	3.84	0	Hydrophobic	false
C14	CE3	TRP- 84	3.77	0	Hydrophobic	false
DuAr	DuAr	PHE- 330	3.77	0	Aromatic Face/Face	false
C2	CB	PHE- 330	4.01	0	Hydrophobic	false
C6	CZ2	TRP- 432	3.5	0	Hydrophobic	false
C2	CG2	ILE- 439	3.96	0	Hydrophobic	false
N15	O	HOH- 634	3.13	164.54	H-Bond (Ligand Donor)	false
N15	O	HOH- 643	3.16	150.62	H-Bond (Ligand Donor)	false