scPDB - 4c4j entry

Protein Data Bank Entry:

PDB ID : 4c4j

Resolution :2.500 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:	85.631
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.448	722.250

% Hydrophobic	% Polar
57.48	42.52
According to VolSite

Ligand :

HET Code:	X21
Formula:	C26H26ClN7O2
Molecular weight:	503.983 g/mol
DrugBank ID:	-
Buried Surface Area:	66.13 %
Polar Surface area:	91.79 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
0.824694	17.843	45.5564

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
CL	CD1	ILE- 531	3.8	0	Hydrophobic	false
C19	CD1	ILE- 531	3.86	0	Hydrophobic	false
C24	CG2	ILE- 531	3.74	0	Hydrophobic	false
C9	CG2	ILE- 531	3.82	0	Hydrophobic	false
C20	CG1	VAL- 539	4.1	0	Hydrophobic	false
C25	CG2	VAL- 539	4.4	0	Hydrophobic	false
CL	CG	GLN- 541	4.28	0	Hydrophobic	false
C6	CB	ALA- 551	3.47	0	Hydrophobic	false
N1	NZ	LYS- 553	2.97	164.16	H-Bond (Protein Donor)	false
C	CG	GLU- 571	4.31	0	Hydrophobic	false
C	CD2	LEU- 575	4.12	0	Hydrophobic	false
C	CE	MET- 600	4.26	0	Hydrophobic	false
C	SD	MET- 602	4.18	0	Hydrophobic	false
CL	SG	CYS- 604	3.86	0	Hydrophobic	false
N2	N	GLY- 605	3.03	173.22	H-Bond (Protein Donor)	false
N3	O	GLY- 605	3.11	150.3	H-Bond (Ligand Donor)	false
C16	CG1	ILE- 607	3.57	0	Hydrophobic	false
C17	CB	ASP- 608	4.39	0	Hydrophobic	false
C19	CD1	LEU- 654	3.83	0	Hydrophobic	false
C6	CD2	LEU- 654	4.06	0	Hydrophobic	false
C18	CD1	LEU- 654	3.46	0	Hydrophobic	false
C20	CD1	ILE- 663	4.48	0	Hydrophobic	false
C23	CD1	ILE- 663	4.17	0	Hydrophobic	false
C23	CB	MET- 671	4.26	0	Hydrophobic	false
C25	CB	MET- 671	3.81	0	Hydrophobic	false
C24	CB	PRO- 673	4.15	0	Hydrophobic	false