scPDB - 4gub entry

Protein Data Bank Entry:

PDB ID : 4gub

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2012-08-29

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:	33.788
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.179	523.125

% Hydrophobic	% Polar
53.55	46.45
According to VolSite

Ligand :

HET Code:	0Y4
Formula:	C20H19N9O
Molecular weight:	401.425 g/mol
DrugBank ID:	-
Buried Surface Area:	66.47 %
Polar Surface area:	124.96 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
26.0304	57.0461	2.34297

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
C30	CD2	LEU- 45	4.31	0	Hydrophobic	false
C4	CB	LEU- 45	4.39	0	Hydrophobic	false
C11	CG1	VAL- 53	3.78	0	Hydrophobic	false
C4	CB	VAL- 53	4.1	0	Hydrophobic	false
C2	CG2	VAL- 53	3.53	0	Hydrophobic	false
C5	CG1	VAL- 53	4.21	0	Hydrophobic	false
C11	CG1	VAL- 66	4.22	0	Hydrophobic	false
C11	CD	LYS- 68	3.75	0	Hydrophobic	false
O10	NZ	LYS- 68	2.93	149.46	H-Bond (Protein Donor)	false
C11	CE2	PHE- 113	4.2	0	Hydrophobic	false
N21	N	VAL- 116	3.09	155.36	H-Bond (Protein Donor)	false
N24	O	VAL- 116	2.71	144.5	H-Bond (Ligand Donor)	false
C6	CD1	ILE- 174	3.6	0	Hydrophobic	false
N8	OD1	ASP- 175	3.1	134.91	H-Bond (Ligand Donor)	false