scPDB - 2pvj entry

Protein Data Bank Entry:

PDB ID : 2pvj

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2007-05-09

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:	CSK2A_MAIZE
AC:	P28523
Organism:	Zea mays
Reign:	Eukaryota
TaxID:	4577
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	18.401
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.685	840.375

% Hydrophobic	% Polar
46.99	53.01
According to VolSite

Ligand :

HET Code:	P44
Formula:	C19H21N7
Molecular weight:	347.417 g/mol
DrugBank ID:	DB08353
Buried Surface Area:	67.56 %
Polar Surface area:	90.93 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
21.4694	6.59404	21.5995

Binding mode :

What is Poseview ?

2D View
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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
C18	CG2	VAL- 45	4.19	0	Hydrophobic	false
C13	CB	VAL- 45	3.92	0	Hydrophobic	false
C14	CG1	VAL- 45	4.03	0	Hydrophobic	false
C18	CG1	VAL- 53	4.13	0	Hydrophobic	false
C11	CD1	ILE- 66	4.35	0	Hydrophobic	false
N06	NZ	LYS- 68	3.21	142.62	H-Bond (Protein Donor)	false
N01	N	VAL- 116	3.34	137.81	H-Bond (Protein Donor)	false
N10	O	VAL- 116	2.89	147.96	H-Bond (Ligand Donor)	false
C11	CB	ASN- 118	3.8	0	Hydrophobic	false
C21	CB	HIS- 160	4.18	0	Hydrophobic	false
C21	CE	MET- 163	4.13	0	Hydrophobic	false
N26	O	HOH- 510	2.81	179.99	H-Bond (Protein Donor)	false