scPDB - 4bfr entry

Protein Data Bank Entry:

PDB ID : 4bfr

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-03-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
ID:	PK3CB_MOUSE
AC:	Q8BTI9
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.1.153

Chains:

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

Ligand binding site composition:

B-Factor:	67.882
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.735	803.250

% Hydrophobic	% Polar
52.10	47.90
According to VolSite

Ligand :

HET Code:	J82
Formula:	C19H22N4O3
Molecular weight:	354.403 g/mol
DrugBank ID:	-
Buried Surface Area:	70.53 %
Polar Surface area:	74.24 Å2

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

Mass center Coordinates

X	Y	Z
1.44977	76.3239	80.2377

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
C24	CG	LYS- 771	4.25	0	Hydrophobic	false
C26	SD	MET- 773	3.97	0	Hydrophobic	false
C24	CB	MET- 773	3.91	0	Hydrophobic	false
C22	CG	PRO- 779	4.05	0	Hydrophobic	false
C18	CZ3	TRP- 781	3.82	0	Hydrophobic	false
C3	CH2	TRP- 781	3.81	0	Hydrophobic	false
C24	CB	TRP- 781	3.69	0	Hydrophobic	false
C3	CD1	ILE- 797	3.66	0	Hydrophobic	false
C7	CD1	ILE- 797	4.31	0	Hydrophobic	false
C22	CG2	ILE- 797	4.29	0	Hydrophobic	false
C6	CD1	TYR- 833	3.93	0	Hydrophobic	false
C7	CE2	TYR- 833	3.68	0	Hydrophobic	false
C7	CG2	ILE- 845	3.74	0	Hydrophobic	false
C4	CG1	VAL- 847	4.25	0	Hydrophobic	false
O5	N	VAL- 848	2.78	177.79	H-Bond (Protein Donor)	false
C6	CG2	VAL- 848	3.84	0	Hydrophobic	false
C3	CE	MET- 920	3.81	0	Hydrophobic	false
C4	SD	MET- 920	3.68	0	Hydrophobic	false
C4	CE2	PHE- 928	4.38	0	Hydrophobic	false
C6	CE2	PHE- 928	3.75	0	Hydrophobic	false
C14	CD1	ILE- 930	4.09	0	Hydrophobic	false
C7	CG2	ILE- 930	3.93	0	Hydrophobic	false
O13	N	ASP- 931	3.25	131.37	H-Bond (Protein Donor)	false