scPDB - 1iep entry

Protein Data Bank Entry:

PDB ID : 1iep

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2001-04-10

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:	41.488
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	CL CL

Cavity properties

Ligandability	Volume (Å3)
1.513	941.625

% Hydrophobic	% Polar
58.42	41.58
According to VolSite

Ligand :

HET Code:	STI
Formula:	C29H32N7O
Molecular weight:	494.611 g/mol
DrugBank ID:	DB00619
Buried Surface Area:	67.01 %
Polar Surface area:	87.47 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
15.6139	53.3801	15.4548

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
C12	CD2	LEU- 248	4.14	0	Hydrophobic	false
C5	CD2	LEU- 248	3.63	0	Hydrophobic	false
C12	CB	TYR- 253	4.14	0	Hydrophobic	false
C12	CG1	VAL- 256	4.06	0	Hydrophobic	false
C20	CG1	VAL- 256	4.21	0	Hydrophobic	false
C5	CB	ALA- 269	4.48	0	Hydrophobic	false
C20	CB	ALA- 269	4.06	0	Hydrophobic	false
C17	CD	LYS- 271	4.29	0	Hydrophobic	false
C18	CB	LYS- 271	3.54	0	Hydrophobic	false
N21	OE2	GLU- 286	3	132.11	H-Bond (Ligand Donor)	false
C29	CG	GLU- 286	4	0	Hydrophobic	false
C28	CG1	VAL- 289	4.36	0	Hydrophobic	false
C17	SD	MET- 290	3.55	0	Hydrophobic	false
C23	SD	MET- 290	4.29	0	Hydrophobic	false
C29	CG	MET- 290	3.69	0	Hydrophobic	false
C27	CD1	ILE- 293	4.17	0	Hydrophobic	false
C15	CG1	VAL- 299	4.22	0	Hydrophobic	false
C25	CG1	VAL- 299	4.3	0	Hydrophobic	false
C18	CG2	ILE- 313	3.52	0	Hydrophobic	false
N13	OG1	THR- 315	2.88	135.53	H-Bond (Ligand Donor)	false
C20	CG2	THR- 315	4.12	0	Hydrophobic	false
C14	CG2	THR- 315	3.47	0	Hydrophobic	false
N3	N	MET- 318	2.9	152.91	H-Bond (Protein Donor)	false
N51	O	ILE- 360	2.67	141.27	H-Bond (Ligand Donor)	false
C5	CD2	LEU- 370	4.04	0	Hydrophobic	false
C6	CD1	LEU- 370	4.07	0	Hydrophobic	false
O29	N	ASP- 381	2.9	151.46	H-Bond (Protein Donor)	false
C25	CB	ASP- 381	3.66	0	Hydrophobic	false