scPDB - 3r0t entry

Protein Data Bank Entry:

PDB ID : 3r0t

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2011-03-09

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:	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:	22.522
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.284	405.000

% Hydrophobic	% Polar
62.50	37.50
According to VolSite

Ligand :

HET Code:	FU9
Formula:	C22H15F3N5O2
Molecular weight:	438.382 g/mol
DrugBank ID:	-
Buried Surface Area:	63.45 %
Polar Surface area:	102.86 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
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
23.0257	-30.7322	14.689

Binding mode :

What is Poseview ?

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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
CAO	CD1	LEU- 45	3.65	0	Hydrophobic	false
CAG	CB	LEU- 45	3.66	0	Hydrophobic	false
CAX	CB	VAL- 53	4.23	0	Hydrophobic	false
FAE	CG2	VAL- 53	3.34	0	Hydrophobic	false
CAL	CG1	VAL- 53	3.8	0	Hydrophobic	false
C5	CG2	VAL- 66	3.86	0	Hydrophobic	false
CBB	CG1	VAL- 66	3.93	0	Hydrophobic	false
OAA	NZ	LYS- 68	2.85	160.17	H-Bond (Protein Donor)	false
OAA	NZ	LYS- 68	2.85	0	Ionic (Protein Cationic)	false
CAI	CG1	ILE- 95	4.06	0	Hydrophobic	false
CAJ	CB	PHE- 113	3.97	0	Hydrophobic	false
N1	N	VAL- 116	3.06	171.9	H-Bond (Protein Donor)	false
NAT	O	VAL- 116	2.79	121.72	H-Bond (Ligand Donor)	false
CBE	CE	MET- 163	4.44	0	Hydrophobic	false
C5	SD	MET- 163	3.39	0	Hydrophobic	false
CAJ	CG2	ILE- 174	3.9	0	Hydrophobic	false
CAM	CD1	ILE- 174	3.68	0	Hydrophobic	false
CBB	CD1	ILE- 174	4.17	0	Hydrophobic	false
CAI	CB	ILE- 174	3.82	0	Hydrophobic	false
OAB	N	ASP- 175	2.84	145.11	H-Bond (Protein Donor)	false
OAB	O	HOH- 370	2.66	160.58	H-Bond (Protein Donor)	false