scPDB - 4c4i entry

Protein Data Bank Entry:

PDB ID : 4c4i

Resolution :2.650 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:	78.662
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.164	752.625

% Hydrophobic	% Polar
53.81	46.19
According to VolSite

Ligand :

HET Code:	X20
Formula:	C24H24ClN5O4
Molecular weight:	481.931 g/mol
DrugBank ID:	-
Buried Surface Area:	55.01 %
Polar Surface area:	102.49 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-0.624324	-15.4689	-11.9167

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	CG1	ILE- 531	3.8	0	Hydrophobic	false
C2	CG2	ILE- 531	3.72	0	Hydrophobic	false
C22	CG2	ILE- 531	3.76	0	Hydrophobic	false
C4	CG2	ILE- 531	3.61	0	Hydrophobic	false
C1	CG2	VAL- 539	4.35	0	Hydrophobic	false
C23	CG1	VAL- 539	3.64	0	Hydrophobic	false
C14	CB	ALA- 551	3.83	0	Hydrophobic	false
N4	NZ	LYS- 553	3.19	138.24	H-Bond (Protein Donor)	false
C14	CD1	ILE- 586	3.98	0	Hydrophobic	false
CL	SG	CYS- 604	3.97	0	Hydrophobic	false
N1	O	GLY- 605	2.87	143.26	H-Bond (Ligand Donor)	false
N3	N	GLY- 605	2.85	172.37	H-Bond (Protein Donor)	false
C14	CD2	LEU- 654	3.97	0	Hydrophobic	false
C2	CD1	LEU- 654	3.6	0	Hydrophobic	false
C5	CD1	LEU- 654	3.62	0	Hydrophobic	false
C14	CD1	ILE- 663	4.27	0	Hydrophobic	false