scPDB - 3wip entry

Protein Data Bank Entry:

PDB ID : 3wip

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2013-09-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.200	5.350	5.350	0.150	5.500	2

List of CHEMBLId :

CHEMBL667

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	53 %
D	47 %

Ligand binding site composition:

B-Factor:	22.693
Number of residues:	21
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.299	975.375

% Hydrophobic	% Polar
49.48	50.52
According to VolSite

Ligand :

HET Code:	ACH
Formula:	C7H16NO2
Molecular weight:	146.207 g/mol
DrugBank ID:	DB03128
Buried Surface Area:	71.96 %
Polar Surface area:	26.3 Å2

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

Mass center Coordinates

X	Y	Z
17.3072	26.3761	54.8318

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
C3	CZ2	TRP- 53	4.2	0	Hydrophobic	false
C6	CB	ARG- 104	3.9	0	Hydrophobic	false
C6	CD2	LEU- 112	4.48	0	Hydrophobic	false
C6	CG2	THR- 144	3.92	0	Hydrophobic	false
C3	SG	CYS- 188	4.29	0	Hydrophobic	false
O7	O	HOH- 411	3.44	151.58	H-Bond (Protein Donor)	false