scPDB - 1odc entry

Protein Data Bank Entry:

PDB ID : 1odc

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2003-02-15

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:	29.968
Number of residues:	42
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.062	691.875

% Hydrophobic	% Polar
54.63	45.37
According to VolSite

Ligand :

HET Code:	A8B
Formula:	C30H38N4
Molecular weight:	454.650 g/mol
DrugBank ID:	DB04616
Buried Surface Area:	52.73 %
Polar Surface area:	52.34 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
1.67026	64.9366	68.2162

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
DuAr	DuAr	TYR- 70	3.59	0	Aromatic Face/Face	false
C14	CE3	TRP- 84	4.09	0	Hydrophobic	false
C16	CZ3	TRP- 84	3.78	0	Hydrophobic	false
C17	CH2	TRP- 84	3.96	0	Hydrophobic	false
C10	CB	TRP- 84	3.95	0	Hydrophobic	false
C19	CZ	TYR- 121	4.38	0	Hydrophobic	false
C30	CZ	TYR- 121	4.5	0	Hydrophobic	false
C30	CZ2	TRP- 279	4.08	0	Hydrophobic	false
C34	CB	TRP- 279	4.16	0	Hydrophobic	false
C42	CB	TRP- 279	3.44	0	Hydrophobic	false
DuAr	DuAr	TRP- 279	3.82	0	Aromatic Face/Face	false
C24	CE2	PHE- 330	4.2	0	Hydrophobic	false
C21	CZ	PHE- 330	3.72	0	Hydrophobic	false
C5	CB	PHE- 330	3.62	0	Hydrophobic	false
C20	CE2	PHE- 330	3.79	0	Hydrophobic	false
DuAr	DuAr	PHE- 330	3.84	0	Aromatic Face/Face	false
C21	CE2	TYR- 334	4.5	0	Hydrophobic	false
C20	CD2	TYR- 334	3.85	0	Hydrophobic	false
C29	CB	TYR- 334	4.34	0	Hydrophobic	false
C4	CZ2	TRP- 432	3.45	0	Hydrophobic	false
C6	CG2	ILE- 439	3.73	0	Hydrophobic	false
N32	O	HOH- 2101	2.77	144.92	H-Bond (Ligand Donor)	false