scPDB - 4nfn entry

Protein Data Bank Entry:

PDB ID : 4nfn

Resolution :1.420 Å

Experimental Method : X-ray

Deposition Date : 2013-10-31

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:	17.907
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.025	533.250

% Hydrophobic	% Polar
50.63	49.37
According to VolSite

Ligand :

HET Code:	2KC
Formula:	C19H25BrN6O
Molecular weight:	433.345 g/mol
DrugBank ID:	-
Buried Surface Area:	67.98 %
Polar Surface area:	94.53 Å2

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

Mass center Coordinates

X	Y	Z
9.71548	21.3994	23.7021

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
C16	CD1	ILE- 40	3.93	0	Hydrophobic	false
C16	CG2	ILE- 48	4.35	0	Hydrophobic	false
C5	CD1	ILE- 48	3.62	0	Hydrophobic	false
C19	CD1	ILE- 48	3.99	0	Hydrophobic	false
C23	CG2	ILE- 48	3.65	0	Hydrophobic	false
C23	CB	ALA- 61	3.84	0	Hydrophobic	false
BR27	CB	ALA- 61	4.25	0	Hydrophobic	false
O24	NZ	LYS- 63	3.49	121.06	H-Bond (Protein Donor)	false
C21	CD	LYS- 63	3.54	0	Hydrophobic	false
BR27	CB	LYS- 63	3.73	0	Hydrophobic	false
O24	OE1	GLU- 77	2.57	132.89	H-Bond (Ligand Donor)	false
BR27	CG1	VAL- 105	3.96	0	Hydrophobic	false
BR27	CG	MET- 107	3.76	0	Hydrophobic	false
C23	CE	MET- 107	3.57	0	Hydrophobic	false
N7	N	GLN- 110	3.01	167.22	H-Bond (Protein Donor)	false
C25	CB	SER- 158	4.42	0	Hydrophobic	false
N26	OD1	ASN- 159	2.7	160.5	H-Bond (Ligand Donor)	false
C2	CD1	LEU- 175	3.94	0	Hydrophobic	false
C3	CB	ASP- 176	4.43	0	Hydrophobic	false
C19	CB	ASP- 176	4.05	0	Hydrophobic	false
N26	OD2	ASP- 176	2.77	157.1	H-Bond (Ligand Donor)	false
N26	OD2	ASP- 176	2.77	0	Ionic (Ligand Cationic)	false