scPDB - 2cek entry

Protein Data Bank Entry:

PDB ID : 2cek

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-02-08

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:	34.018
Number of residues:	39
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.973	614.250

% Hydrophobic	% Polar
54.40	45.60
According to VolSite

Ligand :

HET Code:	N8T
Formula:	C34H42N3S
Molecular weight:	524.782 g/mol
DrugBank ID:	-
Buried Surface Area:	55.14 %
Polar Surface area:	64.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
1.01313	64.4817	68.8246

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
CAI	CE2	TYR- 70	3.69	0	Hydrophobic	false
CBF	CB	TYR- 70	3.36	0	Hydrophobic	false
DuAr	DuAr	TYR- 70	3.76	0	Aromatic Face/Face	false
DuAr	DuAr	TYR- 70	3.98	0	Aromatic Face/Face	false
CBD	CE2	TRP- 84	4.48	0	Hydrophobic	false
CAN	CB	TRP- 84	4.01	0	Hydrophobic	false
CAR	CB	TYR- 121	4.41	0	Hydrophobic	false
CAR	CD1	TYR- 121	3.23	0	Hydrophobic	false
CBF	CG	GLU- 278	4.4	0	Hydrophobic	false
CBG	CB	GLU- 278	4.37	0	Hydrophobic	false
SAJ	CE2	TRP- 279	4.05	0	Hydrophobic	false
CBG	CB	TRP- 279	4.21	0	Hydrophobic	false
CAT	CD2	TRP- 279	3.33	0	Hydrophobic	false
CBK	CB	TRP- 279	3.99	0	Hydrophobic	false
CAV	CB	TRP- 279	3.92	0	Hydrophobic	false
DuAr	DuAr	TRP- 279	3.44	0	Aromatic Face/Face	false
CAC	CD2	PHE- 330	4.34	0	Hydrophobic	false
CAE	CE2	PHE- 330	4.08	0	Hydrophobic	false
CBE	CB	PHE- 330	3.44	0	Hydrophobic	false
CAE	CE1	PHE- 331	4.18	0	Hydrophobic	false
CAF	CZ	PHE- 331	3.82	0	Hydrophobic	false
CAD	CE1	TYR- 334	4.18	0	Hydrophobic	false
CAE	CG	TYR- 334	4.46	0	Hydrophobic	false
CAF	CB	TYR- 334	3.7	0	Hydrophobic	false
CAH	CD1	TYR- 334	4.22	0	Hydrophobic	false
CAQ	CE2	TYR- 334	4.28	0	Hydrophobic	false
CAQ	CZ2	TRP- 432	3.38	0	Hydrophobic	false
CBD	CG2	ILE- 439	3.66	0	Hydrophobic	false
CBD	CE1	TYR- 442	3.73	0	Hydrophobic	false