scPDB - 2ckm entry

Protein Data Bank Entry:

PDB ID : 2ckm

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2006-04-20

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:	40.463
Number of residues:	42
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.956	803.250

% Hydrophobic	% Polar
54.62	45.38
According to VolSite

Ligand :

HET Code:	AA7
Formula:	C33H42N4
Molecular weight:	494.713 g/mol
DrugBank ID:	-
Buried Surface Area:	57.04 %
Polar Surface area:	52.34 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
0.60327	64.6802	68.9252

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
C6	CE1	TYR- 70	4.48	0	Hydrophobic	false
C24	CE2	TYR- 70	3.88	0	Hydrophobic	false
C16	CB	TYR- 70	3.38	0	Hydrophobic	false
DuAr	DuAr	TYR- 70	3.84	0	Aromatic Face/Face	false
DuAr	DuAr	TYR- 70	3.87	0	Aromatic Face/Face	false
C22	CB	ASP- 72	3.9	0	Hydrophobic	false
C28	CE3	TRP- 84	4.05	0	Hydrophobic	false
C35	CB	TRP- 84	3.93	0	Hydrophobic	false
C30	CZ3	TRP- 84	3.77	0	Hydrophobic	false
DuAr	DuAr	TRP- 84	3.97	0	Aromatic Face/Face	false
C15	CB	TYR- 121	4.26	0	Hydrophobic	false
C23	CZ	TYR- 121	4.23	0	Hydrophobic	false
C15	CD1	TYR- 121	3.24	0	Hydrophobic	false
C17	CB	GLU- 278	3.93	0	Hydrophobic	false
C6	CB	TRP- 279	3.95	0	Hydrophobic	false
C17	CB	TRP- 279	4.08	0	Hydrophobic	false
C25	CE2	TRP- 279	4.25	0	Hydrophobic	false
C9	CD2	TRP- 279	3.28	0	Hydrophobic	false
C9	CB	TRP- 279	4.01	0	Hydrophobic	false
DuAr	DuAr	TRP- 279	3.56	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 330	3.66	0	Aromatic Face/Face	false
C21	CZ	PHE- 330	3.79	0	Hydrophobic	false
C41	CB	PHE- 330	3.81	0	Hydrophobic	false
C23	CD2	TYR- 334	4.05	0	Hydrophobic	false
C21	CE2	TYR- 334	3.89	0	Hydrophobic	false
C42	CG2	ILE- 439	3.76	0	Hydrophobic	false
N36	O	HOH- 2033	3.29	143.07	H-Bond (Ligand Donor)	false