scPDB - 3a3y entry

Protein Data Bank Entry:

PDB ID : 3a3y

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2009-06-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sodium/potassium-transporting ATPase subunit alpha
ID:	Q4H132_SQUAC
AC:	Q4H132
Organism:	Squalus acanthias
Reign:	Eukaryota
TaxID:	7797
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	80.679
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.654	641.250

% Hydrophobic	% Polar
56.84	43.16
According to VolSite

Ligand :

HET Code:	OBN
Formula:	C29H44O12
Molecular weight:	584.652 g/mol
DrugBank ID:	DB01092
Buried Surface Area:	42.93 %
Polar Surface area:	206.59 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	8
Rings:	6
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
146.431	16.1596	-2.81949

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
C6'	CE1	TYR- 315	4.07	0	Hydrophobic	false
C2	CE1	PHE- 323	3.66	0	Hydrophobic	false
C6'	CZ	PHE- 323	3.63	0	Hydrophobic	false
C21	CB	VAL- 329	3.74	0	Hydrophobic	false
O21	N	ALA- 330	2.87	148.94	H-Bond (Protein Donor)	false
O23	N	ALA- 330	2.54	132.38	H-Bond (Protein Donor)	false
C12	CZ	PHE- 790	4.39	0	Hydrophobic	false
C15	CD1	PHE- 790	3.91	0	Hydrophobic	false
C2	CE1	PHE- 790	4.1	0	Hydrophobic	false
C16	CG	PHE- 790	3.51	0	Hydrophobic	false
C1'	CZ	PHE- 793	4.41	0	Hydrophobic	false
C3	CE2	PHE- 793	4.07	0	Hydrophobic	false
C15	CD1	LEU- 800	4.38	0	Hydrophobic	false
C7	CD2	LEU- 800	3.91	0	Hydrophobic	false
C18	CG2	THR- 804	4.04	0	Hydrophobic	false
O14	OG1	THR- 804	2.51	160.4	H-Bond (Protein Donor)	false
C21	CD1	ILE- 807	4.25	0	Hydrophobic	false