scPDB - 3u8n entry

Protein Data Bank Entry:

PDB ID : 3u8n

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2011-10-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
L	54 %
M	46 %

Ligand binding site composition:

B-Factor:	19.454
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.961	499.500

% Hydrophobic	% Polar
50.68	49.32
According to VolSite

Ligand :

HET Code:	09S
Formula:	C12H19BrN3O
Molecular weight:	301.203 g/mol
DrugBank ID:	-
Buried Surface Area:	79.34 %
Polar Surface area:	41.97 Å2

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

Mass center Coordinates

X	Y	Z
45.4088	-32.0387	62.5854

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
C1	CZ3	TRP- 53	4.11	0	Hydrophobic	false
N1	OH	TYR- 89	2.68	152.61	H-Bond (Ligand Donor)	false
BR1	CB	ARG- 104	3.59	0	Hydrophobic	false
C11	CG	ARG- 104	4.41	0	Hydrophobic	false
C12	CD	ARG- 104	3.6	0	Hydrophobic	false
BR1	CG	LEU- 112	3.85	0	Hydrophobic	false
C11	CD2	LEU- 112	4.09	0	Hydrophobic	false
C10	CD2	LEU- 112	3.67	0	Hydrophobic	false
C1	CE	MET- 114	4.04	0	Hydrophobic	false
C5	CE	MET- 114	3.82	0	Hydrophobic	false
C8	CE	MET- 114	3.21	0	Hydrophobic	false
C1	CE2	TRP- 143	3.47	0	Hydrophobic	false
N1	O	TRP- 143	2.99	173.62	H-Bond (Ligand Donor)	false
C10	CB	THR- 144	4.37	0	Hydrophobic	false
BR1	CG2	THR- 144	3.98	0	Hydrophobic	false
C4	CD2	TYR- 185	4.18	0	Hydrophobic	false
C5	SG	CYS- 187	3.78	0	Hydrophobic	false
C5	SG	CYS- 188	4.18	0	Hydrophobic	false
C9	SG	CYS- 188	4.11	0	Hydrophobic	false
C11	SG	CYS- 188	3.73	0	Hydrophobic	false
C4	CE1	TYR- 192	3.69	0	Hydrophobic	false
C11	CZ	TYR- 192	3.94	0	Hydrophobic	false
N3	O	HOH- 242	3.05	154.22	H-Bond (Protein Donor)	false