scPDB - 3v8w entry

Protein Data Bank Entry:

PDB ID : 3v8w

Resolution :2.270 Å

Experimental Method : X-ray

Deposition Date : 2011-12-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase ITK/TSK
ID:	ITK_HUMAN
AC:	Q08881
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	46.176
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.395	948.375

% Hydrophobic	% Polar
48.40	51.60
According to VolSite

Ligand :

HET Code:	0G2
Formula:	C24H23N3OS
Molecular weight:	401.524 g/mol
DrugBank ID:	-
Buried Surface Area:	51.74 %
Polar Surface area:	92.94 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-44.4882	11.0753	24.1769

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
CAG	CB	ILE- 369	4.02	0	Hydrophobic	false
CAY	CG2	ILE- 369	4	0	Hydrophobic	false
CAD	CD1	ILE- 369	3.71	0	Hydrophobic	false
CAE	CD1	ILE- 369	3.54	0	Hydrophobic	false
SAQ	CG1	VAL- 377	3.88	0	Hydrophobic	false
CAX	CG2	VAL- 377	4.05	0	Hydrophobic	false
CAW	CG	LYS- 391	3.62	0	Hydrophobic	false
NAL	O	GLU- 436	2.95	146.73	H-Bond (Ligand Donor)	false
CBB	CZ	PHE- 437	3.51	0	Hydrophobic	false
NAC	O	MET- 438	2.86	131.87	H-Bond (Ligand Donor)	false
NAK	N	MET- 438	3.08	154.16	H-Bond (Protein Donor)	false
SAQ	CD2	LEU- 489	3.95	0	Hydrophobic	false
CAT	CB	SER- 499	4.48	0	Hydrophobic	false