scPDB - 3at3 entry

Protein Data Bank Entry:

PDB ID : 3at3

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2010-12-23

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:	9.487
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.189	637.875

% Hydrophobic	% Polar
53.97	46.03
According to VolSite

Ligand :

HET Code:	ATK
Formula:	C22H21N6O2
Molecular weight:	401.441 g/mol
DrugBank ID:	-
Buried Surface Area:	64.93 %
Polar Surface area:	100.69 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
51.2301	11.4334	14.4153

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
C18	CD2	LEU- 45	3.92	0	Hydrophobic	false
C17	CD1	LEU- 45	3.67	0	Hydrophobic	false
C46	CB	LEU- 45	4.12	0	Hydrophobic	false
C35	CG1	VAL- 53	4.11	0	Hydrophobic	false
C48	CG1	VAL- 53	4.3	0	Hydrophobic	false
C60	CG2	VAL- 53	3.59	0	Hydrophobic	false
C66	CG2	VAL- 53	3.9	0	Hydrophobic	false
C35	CG1	VAL- 66	3.67	0	Hydrophobic	false
C38	CG1	VAL- 66	4.11	0	Hydrophobic	false
O61	NZ	LYS- 68	2.89	169.59	H-Bond (Protein Donor)	false
O61	NZ	LYS- 68	2.89	0	Ionic (Protein Cationic)	false
C66	CD	LYS- 68	3.9	0	Hydrophobic	false
C38	CG1	ILE- 95	3.85	0	Hydrophobic	false
C38	CB	PHE- 113	3.89	0	Hydrophobic	false
C66	CE2	PHE- 113	4.04	0	Hydrophobic	false
N1	N	VAL- 116	2.86	164.27	H-Bond (Protein Donor)	false
C46	CE	MET- 163	4.45	0	Hydrophobic	false
C17	SD	MET- 163	3.79	0	Hydrophobic	false
C35	CD1	ILE- 174	3.68	0	Hydrophobic	false
C38	CG2	ILE- 174	3.6	0	Hydrophobic	false
C57	CD1	ILE- 174	3.51	0	Hydrophobic	false
O63	N	ASP- 175	2.73	141.75	H-Bond (Protein Donor)	false
O63	O	HOH- 343	2.98	179.97	H-Bond (Protein Donor)	false