scPDB - 2ha6 entry

Protein Data Bank Entry:

PDB ID : 2ha6

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2006-06-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.680	4.680	4.680	0.000	4.680	1

List of CHEMBLId :

CHEMBL703

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:	56.396
Number of residues:	27
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.006	624.375

% Hydrophobic	% Polar
43.24	56.76
According to VolSite

Ligand :

HET Code:	SCK
Formula:	C14H30N2O4
Molecular weight:	290.399 g/mol
DrugBank ID:	DB00202
Buried Surface Area:	58 %
Polar Surface area:	52.6 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
9.6681	-6.47415	-37.4528

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
O7	OH	TYR- 124	3.41	153.01	H-Bond (Protein Donor)	false
C3	CZ	TYR- 124	4.06	0	Hydrophobic	false
C15	CE2	TYR- 337	4.27	0	Hydrophobic	false
C11	CE2	TYR- 337	3.65	0	Hydrophobic	false
C6	CD2	TYR- 337	4.13	0	Hydrophobic	false
C11	CE2	PHE- 338	3.48	0	Hydrophobic	false
C6	CD2	PHE- 338	3.52	0	Hydrophobic	false
C6	CD1	TYR- 341	3.81	0	Hydrophobic	false