scPDB - 3pyy entry

Protein Data Bank Entry:

PDB ID : 3pyy

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2010-12-13

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_HUMAN
AC:	P00519
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	13 %
B	87 %

Ligand binding site composition:

B-Factor:	23.564
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.907	573.750

% Hydrophobic	% Polar
48.24	51.76
According to VolSite

Ligand :

HET Code:	3YY
Formula:	C18H13FN4O2
Molecular weight:	336.320 g/mol
DrugBank ID:	-
Buried Surface Area:	63.67 %
Polar Surface area:	76.02 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
14.8848	23.412	-16.7979

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
C7	CB	ALA- 356	3.59	0	Hydrophobic	false
C13	CB	ALA- 356	3.45	0	Hydrophobic	false
C5	CD1	LEU- 359	4.49	0	Hydrophobic	false
C4	CB	LEU- 359	3.57	0	Hydrophobic	false
C7	CD1	LEU- 360	3.99	0	Hydrophobic	false
C4	CD2	LEU- 360	3.86	0	Hydrophobic	false
F25	CB	ALA- 363	3.59	0	Hydrophobic	false
C3	CG	GLU- 392	4	0	Hydrophobic	false
C1	CB	ASN- 393	4.18	0	Hydrophobic	false
F25	CD2	LEU- 448	3.29	0	Hydrophobic	false
F25	CG2	ILE- 451	3.37	0	Hydrophobic	false
C5	CB	ALA- 452	3.56	0	Hydrophobic	false
N21	O	GLU- 481	2.88	170.19	H-Bond (Ligand Donor)	false
C13	CG	PRO- 484	3.54	0	Hydrophobic	false
C9	CG1	VAL- 487	3.86	0	Hydrophobic	false