scPDB - 2hzn entry

Protein Data Bank Entry:

PDB ID : 2hzn

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-08-09

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 ABL1
ID:	ABL1_MOUSE
AC:	P00520
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:	70.171
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.076	1012.500

% Hydrophobic	% Polar
46.33	53.67
According to VolSite

Ligand :

HET Code:	KIN
Formula:	C19H14F3N3O2
Molecular weight:	373.329 g/mol
DrugBank ID:	DB08043
Buried Surface Area:	74.26 %
Polar Surface area:	63.25 Å2

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

Mass center Coordinates

X	Y	Z
48.323	24.9303	41.5916

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
C40	CD1	LEU- 248	4.35	0	Hydrophobic	false
C32	CG1	VAL- 256	4.45	0	Hydrophobic	false
C27	CG2	VAL- 256	3.86	0	Hydrophobic	false
C27	CB	ALA- 269	4.34	0	Hydrophobic	false
C32	CB	ALA- 269	3.39	0	Hydrophobic	false
C27	CB	LYS- 271	4.24	0	Hydrophobic	false
C29	CD	LYS- 271	3.74	0	Hydrophobic	false
C09	CG	GLU- 286	3.55	0	Hydrophobic	false
N15	OE2	GLU- 286	2.87	123.45	H-Bond (Ligand Donor)	false
C11	CG1	VAL- 289	4.45	0	Hydrophobic	false
C06	SD	MET- 290	4.01	0	Hydrophobic	false
C09	SD	MET- 290	4.29	0	Hydrophobic	false
C13	CD1	ILE- 293	4.37	0	Hydrophobic	false
F01	CD1	ILE- 293	3.8	0	Hydrophobic	false
F04	CD2	LEU- 298	3.66	0	Hydrophobic	false
C33	CG2	VAL- 299	4.34	0	Hydrophobic	false
F04	CG1	VAL- 299	4	0	Hydrophobic	false
C06	CG1	VAL- 299	4.44	0	Hydrophobic	false
C29	CG2	THR- 315	3.96	0	Hydrophobic	false
N37	N	MET- 318	3.04	120.79	H-Bond (Protein Donor)	false
F01	CD1	LEU- 354	3.98	0	Hydrophobic	false
F01	CE2	PHE- 359	4.44	0	Hydrophobic	false
C24	CD1	LEU- 370	4.43	0	Hydrophobic	false
C33	CD1	LEU- 370	3.56	0	Hydrophobic	false
F03	CG1	VAL- 379	3.88	0	Hydrophobic	false
F03	CB	ALA- 380	4.43	0	Hydrophobic	false
C22	CB	ALA- 380	4.22	0	Hydrophobic	false
F03	CB	ASP- 381	4.39	0	Hydrophobic	false
C06	CB	ASP- 381	3.69	0	Hydrophobic	false
O18	N	ASP- 381	3	140.14	H-Bond (Protein Donor)	false