scPDB - 2xyt entry

Protein Data Bank Entry:

PDB ID : 2xyt

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2010-11-19

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
B	7 %
G	37 %
H	57 %

Ligand binding site composition:

B-Factor:	22.741
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.993	1589.625

% Hydrophobic	% Polar
41.19	58.81
According to VolSite

Ligand :

HET Code:	TC9
Formula:	C37H42N2O6
Molecular weight:	610.739 g/mol
DrugBank ID:	-
Buried Surface Area:	50 %
Polar Surface area:	81.82 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	7
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
47.1057	109.396	64.7261

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
O39	OG1	THR- 34	2.83	150.98	H-Bond (Ligand Donor)	false
C3	CE2	TYR- 53	4.43	0	Hydrophobic	false
C15	CG	GLN- 55	4.12	0	Hydrophobic	false
C3	CE2	TYR- 91	3.71	0	Hydrophobic	false
C18	SD	MET- 114	3.87	0	Hydrophobic	false
C35	SD	MET- 114	4.41	0	Hydrophobic	false
C23	CE	MET- 114	3.37	0	Hydrophobic	false
C25	CE	MET- 114	3.61	0	Hydrophobic	false
C24	SD	MET- 114	3.92	0	Hydrophobic	false
C34	CD1	ILE- 116	4.09	0	Hydrophobic	false
C16	CD1	ILE- 116	3.85	0	Hydrophobic	false
N1	O	TRP- 145	2.89	175.23	H-Bond (Ligand Donor)	false
C38	CB	SER- 165	4.05	0	Hydrophobic	false
C31	CB	TYR- 186	4.27	0	Hydrophobic	false
C38	CE1	TYR- 186	4.18	0	Hydrophobic	false
C28	SG	CYS- 188	3.82	0	Hydrophobic	false
C41	SG	CYS- 189	4.4	0	Hydrophobic	false
C27	SG	CYS- 189	3.63	0	Hydrophobic	false
C36	CE2	TYR- 193	4.02	0	Hydrophobic	false
O42	OH	TYR- 193	3.27	120.67	H-Bond (Ligand Donor)	false