scPDB - 2xi4 entry

Protein Data Bank Entry:

PDB ID : 2xi4

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2010-06-28

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
B	100 %

Ligand binding site composition:

B-Factor:	35.749
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.178	654.750

% Hydrophobic	% Polar
53.61	46.39
According to VolSite

Ligand :

HET Code:	AFT
Formula:	C17H12O6
Molecular weight:	312.274 g/mol
DrugBank ID:	-
Buried Surface Area:	61.33 %
Polar Surface area:	71.06 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	5
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
83.0148	55.5495	79.6963

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
C6A	CE1	TYR- 70	3.82	0	Hydrophobic	false
C9A	CZ	TYR- 121	3.91	0	Hydrophobic	false
CM	CD2	TRP- 279	3.83	0	Hydrophobic	false
C9A	CH2	TRP- 279	4.47	0	Hydrophobic	false
C3	CE3	TRP- 279	3.73	0	Hydrophobic	false
C2A	CD1	LEU- 282	3.93	0	Hydrophobic	false
O1	OG	SER- 286	2.92	162.59	H-Bond (Protein Donor)	false
O11	N	ARG- 289	3.32	137.52	H-Bond (Protein Donor)	false
O1	N	ARG- 289	3.23	146.75	H-Bond (Protein Donor)	false
C6A	CD2	TYR- 334	4.41	0	Hydrophobic	false