scPDB - 1zgc entry

Protein Data Bank Entry:

PDB ID : 1zgc

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2005-04-21

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:	22.117
Number of residues:	44
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.120	702.000

% Hydrophobic	% Polar
53.85	46.15
According to VolSite

Ligand :

HET Code:	A2E
Formula:	C32H46N4O
Molecular weight:	502.734 g/mol
DrugBank ID:	DB04615
Buried Surface Area:	56.95 %
Polar Surface area:	71.88 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
97.932	51.8436	22.5576

Binding mode :

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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
C14	CZ	TYR- 70	4.12	0	Hydrophobic	false
C17	CE2	TYR- 70	3.98	0	Hydrophobic	false
C19	CB	ASP- 72	4.37	0	Hydrophobic	false
C21	CB	ASP- 72	4.4	0	Hydrophobic	false
C24	CB	TRP- 84	3.92	0	Hydrophobic	false
C34	CZ3	TRP- 84	3.99	0	Hydrophobic	false
C36	CE3	TRP- 84	3.79	0	Hydrophobic	false
C35	CB	SER- 200	4.26	0	Hydrophobic	false
C6	CE3	TRP- 279	3.92	0	Hydrophobic	false
C15	CE2	TRP- 279	3.83	0	Hydrophobic	false
C17	CZ2	TRP- 279	3.81	0	Hydrophobic	false
C6	CD1	LEU- 282	4.26	0	Hydrophobic	false
O11	N	PHE- 288	3.24	173.95	H-Bond (Protein Donor)	false
C34	CE1	PHE- 330	4.41	0	Hydrophobic	false
C20	CE2	PHE- 330	3.84	0	Hydrophobic	false
C32	CB	PHE- 330	3.7	0	Hydrophobic	false
DuAr	DuAr	PHE- 330	3.82	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 330	3.95	0	Aromatic Face/Face	false
C20	CE2	TYR- 334	4.16	0	Hydrophobic	false
C21	CZ	TYR- 334	4.26	0	Hydrophobic	false
C19	CD2	TYR- 334	3.7	0	Hydrophobic	false
C31	CZ2	TRP- 432	3.5	0	Hydrophobic	false
C33	CG2	ILE- 439	3.68	0	Hydrophobic	false
N27	O	HIS- 440	2.86	165.08	H-Bond (Ligand Donor)	false
N10	O	HOH- 1483	2.74	146.81	H-Bond (Ligand Donor)	false