scPDB - 2wzy entry

Protein Data Bank Entry:

PDB ID : 2wzy

Resolution :2.510 Å

Experimental Method : X-ray

Deposition Date : 2009-12-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Soluble acetylcholine receptor
ID:	Q8WSF8_APLCA
AC:	Q8WSF8
Organism:	Aplysia californica
Reign:	Eukaryota
TaxID:	6500
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	43 %
D	51 %
J	5 %

Ligand binding site composition:

B-Factor:	36.373
Number of residues:	43
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.929	907.875

% Hydrophobic	% Polar
43.12	56.88
According to VolSite

Ligand :

HET Code:	SQX
Formula:	C42H63NO7
Molecular weight:	693.952 g/mol
DrugBank ID:	-
Buried Surface Area:	55.62 %
Polar Surface area:	106.81 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	7
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
6.56564	3.02814	24.7115

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
C2	CE2	TYR- 55	4.41	0	Hydrophobic	false
C3	CZ	TYR- 55	4.26	0	Hydrophobic	false
C14	CE2	TYR- 55	3.78	0	Hydrophobic	false
C12	CE2	TYR- 55	3.91	0	Hydrophobic	false
C19	CD2	TYR- 55	4.45	0	Hydrophobic	false
C10	CE2	TYR- 55	4.19	0	Hydrophobic	false
C10	CD1	TYR- 93	4.06	0	Hydrophobic	false
C9	CD2	TYR- 93	3.45	0	Hydrophobic	false
C7	CB	TYR- 93	3.66	0	Hydrophobic	false
C53	CG1	VAL- 108	3.86	0	Hydrophobic	false
C49	CG2	VAL- 108	4.05	0	Hydrophobic	false
C37	CG2	VAL- 108	4.48	0	Hydrophobic	false
C37	SD	MET- 116	4.26	0	Hydrophobic	false
C19	CD1	ILE- 118	4.11	0	Hydrophobic	false
C37	CD1	ILE- 118	3.71	0	Hydrophobic	false
C35	CD1	ILE- 118	3.88	0	Hydrophobic	false
C34	CB	ILE- 118	4.26	0	Hydrophobic	false
C7	CD	LYS- 143	4.28	0	Hydrophobic	false
C10	CZ3	TRP- 147	3.56	0	Hydrophobic	false
C34	CE2	TRP- 147	3.55	0	Hydrophobic	false
C33	CZ2	TRP- 147	3.62	0	Hydrophobic	false
C3	CB	SER- 167	4.26	0	Hydrophobic	false
C17	CE1	TYR- 188	4.42	0	Hydrophobic	false
C81	CG	TYR- 188	4.05	0	Hydrophobic	false
C22	CE2	TYR- 188	3.25	0	Hydrophobic	false
C28	CZ	TYR- 188	4.37	0	Hydrophobic	false
C80	SG	CYS- 190	3.9	0	Hydrophobic	false
C80	SG	CYS- 191	4.16	0	Hydrophobic	false
C55	SG	CYS- 191	3.96	0	Hydrophobic	false
O52	OH	TYR- 195	2.66	171.87	H-Bond (Protein Donor)	false
C50	CE1	TYR- 195	4.39	0	Hydrophobic	false
C22	CD1	TYR- 195	3.8	0	Hydrophobic	false
C80	CZ	TYR- 195	3.67	0	Hydrophobic	false
C6	CD1	TYR- 195	3.74	0	Hydrophobic	false
O52	O	HOH- 2066	3.11	149.69	H-Bond (Ligand Donor)	false