scPDB - 4xli entry

Protein Data Bank Entry:

PDB ID : 4xli

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2015-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Abelson tyrosine-protein kinase 2
ID:	ABL2_MOUSE
AC:	Q4JIM5
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.10.2

Chains:

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

Ligand binding site composition:

B-Factor:	58.748
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.068	502.875

% Hydrophobic	% Polar
53.02	46.98
According to VolSite

Ligand :

HET Code:	1N1
Formula:	C22H27ClN7O2S
Molecular weight:	489.013 g/mol
DrugBank ID:	DB01254
Buried Surface Area:	54.77 %
Polar Surface area:	135.94 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
29.4581	21.7096	-4.09652

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
C12	CD2	LEU- 294	4.42	0	Hydrophobic	false
C15	CB	LEU- 294	3.8	0	Hydrophobic	false
C16	CD2	LEU- 294	3.88	0	Hydrophobic	false
S	CG1	VAL- 302	4.45	0	Hydrophobic	false
CL	CB	ALA- 315	4.04	0	Hydrophobic	false
C6	CD	LYS- 317	3.55	0	Hydrophobic	false
CL	CB	LYS- 317	3.61	0	Hydrophobic	false
C7	CG	GLU- 332	4.29	0	Hydrophobic	false
C9	CE	MET- 336	4.35	0	Hydrophobic	false
C7	SD	MET- 336	3.71	0	Hydrophobic	false
C10	CG1	VAL- 345	3.79	0	Hydrophobic	false
C6	CG2	ILE- 359	4.27	0	Hydrophobic	false
C9	CG2	THR- 361	4.31	0	Hydrophobic	false
C5	CG2	THR- 361	3.58	0	Hydrophobic	false
N2	OG1	THR- 361	3.13	144.12	H-Bond (Ligand Donor)	false
C19	CZ	TYR- 363	4.45	0	Hydrophobic	false
N	O	MET- 364	2.9	145.81	H-Bond (Ligand Donor)	false
N1	N	MET- 364	2.84	174.92	H-Bond (Protein Donor)	false
C10	CD1	LEU- 416	4.45	0	Hydrophobic	false
S	CD1	LEU- 416	3.91	0	Hydrophobic	false
C10	CB	ALA- 426	3.37	0	Hydrophobic	false