scPDB - 2zju entry

Protein Data Bank Entry:

PDB ID : 2zju

Resolution :2.580 Å

Experimental Method : X-ray

Deposition Date : 2008-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.010	6.010	6.010	0.000	6.010	1

List of CHEMBLId :

CHEMBL406819

Binding Site :

Uniprot Annotation

Name:	Acetylcholine-binding protein
ID:	ACHP_LYMST
AC:	P58154
Organism:	Lymnaea stagnalis
Reign:	Eukaryota
TaxID:	6523
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	40 %
D	60 %

Ligand binding site composition:

B-Factor:	36.343
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.076	870.750

% Hydrophobic	% Polar
47.67	52.33
According to VolSite

Ligand :

HET Code:	IM4
Formula:	C9H10ClN5O2
Molecular weight:	255.661 g/mol
DrugBank ID:	DB11421
Buried Surface Area:	72.81 %
Polar Surface area:	86.34 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
24.6844	22.4911	-34.9559

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
C6	CB	ARG- 104	4.1	0	Hydrophobic	false
CL7	CB	ARG- 104	3.45	0	Hydrophobic	false
CL7	CB	LEU- 112	3.92	0	Hydrophobic	false
C4	SD	MET- 114	4.12	0	Hydrophobic	false
C6	CE	MET- 114	3.48	0	Hydrophobic	false
C13	CZ2	TRP- 143	3.47	0	Hydrophobic	false
C8	CE1	TYR- 185	4.05	0	Hydrophobic	false
C13	CZ	TYR- 185	3.82	0	Hydrophobic	false
C8	CZ	TYR- 192	3.76	0	Hydrophobic	false
N2	O	HOH- 311	2.75	165.76	H-Bond (Protein Donor)	false