scPDB - 3uon entry

Protein Data Bank Entry:

PDB ID : 3uon

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2011-11-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	10.350	10.350	10.350	0.000	10.350	1

List of CHEMBLId :

CHEMBL12980

Binding Site :

Uniprot Annotation

Name:	Muscarinic acetylcholine receptor M2
ID:	ACM2_HUMAN
AC:	P08172
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	0.000
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.212	772.875

% Hydrophobic	% Polar
53.28	46.72
According to VolSite

Ligand :

HET Code:	QNB
Formula:	C21H24NO3
Molecular weight:	338.420 g/mol
DrugBank ID:	-
Buried Surface Area:	83.15 %
Polar Surface area:	50.97 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
7.79908	0.25976	-3.9514

Binding mode :

What is Poseview ?

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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
N20	OD2	ASP- 103	3.99	0	Ionic (Ligand Cationic)	false
N20	OD1	ASP- 103	3.29	0	Ionic (Ligand Cationic)	false
N20	OD1	ASP- 103	3.29	130.09	H-Bond (Ligand Donor)	false
C22	CZ	TYR- 104	3.62	0	Hydrophobic	false
N20	OG	SER- 107	3.42	143.6	H-Bond (Ligand Donor)	false
C5	CB	SER- 107	3.97	0	Hydrophobic	false
C5	CB	ASN- 108	3.87	0	Hydrophobic	false
C6	CG1	VAL- 111	4.07	0	Hydrophobic	false
C11	CG2	THR- 187	3.98	0	Hydrophobic	false
C10	CG2	THR- 190	3.55	0	Hydrophobic	false
C10	CB	ALA- 191	3.9	0	Hydrophobic	false
C9	CB	ALA- 194	4.14	0	Hydrophobic	false
C7	CB	ALA- 194	4.11	0	Hydrophobic	false
C6	CB	ALA- 194	4.02	0	Hydrophobic	false
C1	CB	PHE- 195	4.36	0	Hydrophobic	false
C7	CB	PHE- 195	4.09	0	Hydrophobic	false
C1	CZ3	TRP- 400	4.39	0	Hydrophobic	false
C7	CZ3	TRP- 400	3.47	0	Hydrophobic	false
C18	CE2	TYR- 403	4.27	0	Hydrophobic	false
C24	CE1	TYR- 403	4.45	0	Hydrophobic	false
C23	CZ	TYR- 403	3.82	0	Hydrophobic	false
O15	OD1	ASN- 404	2.63	154.18	H-Bond (Ligand Donor)	false
O16	ND2	ASN- 404	3.19	152.43	H-Bond (Protein Donor)	false
C12	CG2	VAL- 407	4.49	0	Hydrophobic	false
C24	CE1	TYR- 426	3.87	0	Hydrophobic	false
C18	SG	CYS- 429	4.29	0	Hydrophobic	false
C24	CB	CYS- 429	3.84	0	Hydrophobic	false
N20	O	HOH- 1198	3.33	131.27	H-Bond (Ligand Donor)	false