scPDB - 2w6c entry

Protein Data Bank Entry:

PDB ID : 2w6c

Resolution :2.690 Å

Experimental Method : X-ray

Deposition Date : 2008-12-18

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
X	100 %

Ligand binding site composition:

B-Factor:	26.005
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.132	691.875

% Hydrophobic	% Polar
53.66	46.34
According to VolSite

Ligand :

HET Code:	BM4
Formula:	C37H60N2O2
Molecular weight:	564.884 g/mol
DrugBank ID:	-
Buried Surface Area:	59.55 %
Polar Surface area:	49.34 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
3.35635	66.0783	66.5752

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
CAN	CZ3	TRP- 84	4.39	0	Hydrophobic	false
CAF	CE2	TRP- 84	3.44	0	Hydrophobic	false
CAM	CE3	TRP- 84	3.92	0	Hydrophobic	false
CAW	CZ	TYR- 121	4.46	0	Hydrophobic	false
CAS	CB	SER- 200	4.19	0	Hydrophobic	false
CAW	CH2	TRP- 279	4.02	0	Hydrophobic	false
CAF	CE2	PHE- 330	4.04	0	Hydrophobic	false
CAI	CD1	PHE- 330	3.7	0	Hydrophobic	false
CAK	CE2	PHE- 331	4.17	0	Hydrophobic	false
CAL	CD2	PHE- 331	4.2	0	Hydrophobic	false
CAI	CZ	TYR- 334	4.48	0	Hydrophobic	false
CAJ	CE2	TYR- 334	4.29	0	Hydrophobic	false
CAK	CG	TYR- 334	4.21	0	Hydrophobic	false
CAV	CD2	TYR- 334	3.58	0	Hydrophobic	false
OAU	NE2	HIS- 440	2.55	135.34	H-Bond (Ligand Donor)	false
CAF	CE1	TYR- 442	4.38	0	Hydrophobic	false