scPDB - 4c4f entry

Protein Data Bank Entry:

PDB ID : 4c4f

Resolution :2.360 Å

Experimental Method : X-ray

Deposition Date : 2013-09-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dual specificity protein kinase TTK
ID:	TTK_HUMAN
AC:	P33981
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.12.1

Chains:

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

Ligand binding site composition:

B-Factor:	63.376
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.088	1005.750

% Hydrophobic	% Polar
46.64	53.36
According to VolSite

Ligand :

HET Code:	7CE
Formula:	C17H14N4O2
Molecular weight:	306.319 g/mol
DrugBank ID:	-
Buried Surface Area:	60.27 %
Polar Surface area:	75.97 Å2

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

Mass center Coordinates

X	Y	Z
0.526435	-12.8355	-17.0844

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	CG1	ILE- 531	4.37	0	Hydrophobic	false
C3	CG2	ILE- 531	3.77	0	Hydrophobic	false
C15	CG2	ILE- 531	3.43	0	Hydrophobic	false
C4	CG1	VAL- 539	3.94	0	Hydrophobic	false
C	CB	ALA- 551	3.82	0	Hydrophobic	false
N2	NZ	LYS- 553	3.02	159.69	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 553	3.98	64.37	Pi/Cation	false
C	CD1	ILE- 586	3.67	0	Hydrophobic	false
C16	SG	CYS- 604	4.21	0	Hydrophobic	false
N	N	GLY- 605	2.85	176.85	H-Bond (Protein Donor)	false
C14	CB	ASP- 608	4.42	0	Hydrophobic	false
C3	CD1	LEU- 654	3.9	0	Hydrophobic	false
C15	CD1	LEU- 654	3.62	0	Hydrophobic	false
C	CD2	LEU- 654	3.9	0	Hydrophobic	false