scPDB - 3v5l entry

Protein Data Bank Entry:

PDB ID : 3v5l

Resolution :1.860 Å

Experimental Method : X-ray

Deposition Date : 2011-12-16

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
A	11 %
D	89 %

Ligand binding site composition:

B-Factor:	26.938
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.378	2284.875

% Hydrophobic	% Polar
40.32	59.68
According to VolSite

Ligand :

HET Code:	0G1
Formula:	C25H25N3O2S
Molecular weight:	431.550 g/mol
DrugBank ID:	-
Buried Surface Area:	54.94 %
Polar Surface area:	102.17 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.89039	12.1896	6.78384

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
CAN	CG	GLN- 367	4.04	0	Hydrophobic	false
CAY	CG1	ILE- 369	4.12	0	Hydrophobic	false
CAX	CD1	ILE- 369	4.41	0	Hydrophobic	false
CAB	CB	ILE- 369	4.08	0	Hydrophobic	false
CAM	CG2	ILE- 369	4.39	0	Hydrophobic	false
CAN	CG2	ILE- 369	3.59	0	Hydrophobic	false
CAH	CD1	ILE- 369	3.52	0	Hydrophobic	false
CBE	CG2	VAL- 377	4.27	0	Hydrophobic	false
SAS	CG1	VAL- 377	3.83	0	Hydrophobic	false
CAZ	CG2	VAL- 377	3.51	0	Hydrophobic	false
CAY	CG1	VAL- 377	3.6	0	Hydrophobic	false
CAN	CD2	LEU- 379	4.34	0	Hydrophobic	false
NAR	O	GLU- 436	2.94	143.31	H-Bond (Ligand Donor)	false
CAN	CZ	PHE- 437	3.72	0	Hydrophobic	false
CAD	CE1	PHE- 437	3.47	0	Hydrophobic	false
NAE	O	MET- 438	2.87	120.67	H-Bond (Ligand Donor)	false
NAQ	N	MET- 438	3.05	158.66	H-Bond (Protein Donor)	false
OAL	O	GLU- 439	2.88	133.51	H-Bond (Ligand Donor)	false
CBB	CB	CYS- 442	3.56	0	Hydrophobic	false
SAS	CD2	LEU- 489	3.97	0	Hydrophobic	false
CBC	CD2	LEU- 489	3.5	0	Hydrophobic	false