scPDB - 4btk entry

Protein Data Bank Entry:

PDB ID : 4btk

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-06-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tau-tubulin kinase 1
ID:	TTBK1_HUMAN
AC:	Q5TCY1
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:	32.552
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.045	769.500

% Hydrophobic	% Polar
49.56	50.44
According to VolSite

Ligand :

HET Code:	DTQ
Formula:	C16H15N3O3
Molecular weight:	297.309 g/mol
DrugBank ID:	DB03365
Buried Surface Area:	61.26 %
Polar Surface area:	76.5 Å2

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

Mass center Coordinates

X	Y	Z
64.0196	20.938	24.7131

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
C27	CD1	ILE- 64	4.34	0	Hydrophobic	false
C32	CG1	ILE- 64	4.03	0	Hydrophobic	false
C8	CD1	ILE- 64	3.77	0	Hydrophobic	false
C32	CG2	ILE- 72	4.03	0	Hydrophobic	false
C5	CD1	ILE- 72	4.03	0	Hydrophobic	false
C15	CD1	ILE- 72	3.79	0	Hydrophobic	false
O21	NZ	LYS- 87	2.82	139.43	H-Bond (Protein Donor)	false
C16	CD	LYS- 87	4.06	0	Hydrophobic	false
O21	OE2	GLU- 101	3.47	126.48	H-Bond (Ligand Donor)	false
C19	SG	CYS- 115	4.46	0	Hydrophobic	false
C18	SD	MET- 131	3.74	0	Hydrophobic	false
C14	CE	MET- 131	3.82	0	Hydrophobic	false
C7	CD1	LEU- 133	3.83	0	Hydrophobic	false
C27	CD1	LEU- 133	4.31	0	Hydrophobic	false
N3	N	GLN- 134	2.9	158.09	H-Bond (Protein Donor)	false
C7	CB	GLN- 134	4.44	0	Hydrophobic	false
C10	CD1	LEU- 199	4.09	0	Hydrophobic	false
C19	CB	LEU- 199	3.92	0	Hydrophobic	false
C15	CB	ASP- 200	4.3	0	Hydrophobic	false