scPDB - 2cmf entry

Protein Data Bank Entry:

PDB ID : 2cmf

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2006-05-08

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:	58.468
Number of residues:	44
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.301	718.875

% Hydrophobic	% Polar
56.81	43.19
According to VolSite

Ligand :

HET Code:	F11
Formula:	C31H38N4
Molecular weight:	466.660 g/mol
DrugBank ID:	-
Buried Surface Area:	65.26 %
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:	8

Mass center Coordinates

X	Y	Z
2.7618	66.0186	68.3311

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
C24	CE2	TYR- 70	4.13	0	Hydrophobic	false
C24	CB	ASP- 72	3.58	0	Hydrophobic	false
C19	CB	TRP- 84	3.95	0	Hydrophobic	false
C35	CB	TRP- 84	3.76	0	Hydrophobic	false
C28	CE3	TRP- 84	3.8	0	Hydrophobic	false
C30	CZ3	TRP- 84	3.71	0	Hydrophobic	false
DuAr	DuAr	TRP- 84	3.89	0	Aromatic Face/Face	false
C3	CZ	TYR- 121	4.38	0	Hydrophobic	false
C25	CE1	TYR- 121	3.34	0	Hydrophobic	false
C30	CB	SER- 200	4.02	0	Hydrophobic	false
C25	CZ2	TRP- 279	4.43	0	Hydrophobic	false
DuAr	DuAr	TRP- 279	3.95	0	Aromatic Face/Face	false
C5	CD2	PHE- 288	4.07	0	Hydrophobic	false
C3	CZ	PHE- 330	3.57	0	Hydrophobic	false
C4	CE1	PHE- 330	3.72	0	Hydrophobic	false
C19	CE2	PHE- 330	4.41	0	Hydrophobic	false
C20	CZ	PHE- 330	4.03	0	Hydrophobic	false
C21	CE2	PHE- 330	3.84	0	Hydrophobic	false
C42	CB	PHE- 330	4.18	0	Hydrophobic	false
C39	CE2	PHE- 330	3.42	0	Hydrophobic	false
C4	CD2	PHE- 331	4.08	0	Hydrophobic	false
C5	CB	TYR- 334	4.07	0	Hydrophobic	false
C21	CE2	TYR- 334	3.84	0	Hydrophobic	false
C2	CB	TYR- 334	3.59	0	Hydrophobic	false
C40	CZ2	TRP- 432	3.48	0	Hydrophobic	false
C42	CG2	ILE- 439	3.74	0	Hydrophobic	false
N32	O	HIS- 440	2.95	167.26	H-Bond (Ligand Donor)	false
N11	O	HOH- 2025	3.2	133.35	H-Bond (Ligand Donor)	false