scPDB - 3q9y entry

Protein Data Bank Entry:

PDB ID : 3q9y

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-01-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Casein kinase II subunit alpha
ID:	CSK21_HUMAN
AC:	P68400
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	27.030
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.241	428.625

% Hydrophobic	% Polar
58.27	41.73
According to VolSite

Ligand :

HET Code:	TXQ
Formula:	C14H5O6
Molecular weight:	269.186 g/mol
DrugBank ID:	DB08660
Buried Surface Area:	59.15 %
Polar Surface area:	123.55 Å2

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

Mass center Coordinates

X	Y	Z
-17.2094	15.2906	44.948

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
C10	CG1	VAL- 53	3.64	0	Hydrophobic	false
C9	CG1	VAL- 66	3.78	0	Hydrophobic	false
C9	CG1	VAL- 66	3.78	0	Hydrophobic	false
O20	NZ	LYS- 68	3.15	168.24	H-Bond (Protein Donor)	false
C6	CD	LYS- 68	3.84	0	Hydrophobic	false
C4	CG1	ILE- 95	3.99	0	Hydrophobic	false
C4	CB	PHE- 113	4.42	0	Hydrophobic	false
C8	SD	MET- 163	4.33	0	Hydrophobic	false
C3	CG2	ILE- 174	3.73	0	Hydrophobic	false
C4	CB	ILE- 174	3.69	0	Hydrophobic	false
C10	CD1	ILE- 174	3.49	0	Hydrophobic	false
C1	CD1	ILE- 174	3.36	0	Hydrophobic	false
O20	N	ASP- 175	3.03	145.58	H-Bond (Protein Donor)	false
O20	O	HOH- 347	2.69	173.02	H-Bond (Protein Donor)	false