scPDB - 4fjy entry

Protein Data Bank Entry:

PDB ID : 4fjy

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2012-06-12

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 gamma isoform
ID:	PK3CG_HUMAN
AC:	P48736
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.153

Chains:

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

Ligand binding site composition:

B-Factor:	89.269
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.114	776.250

% Hydrophobic	% Polar
57.39	42.61
According to VolSite

Ligand :

HET Code:	FJY
Formula:	C29H30FN4O
Molecular weight:	469.573 g/mol
DrugBank ID:	-
Buried Surface Area:	66.58 %
Polar Surface area:	42.74 Å2

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

Mass center Coordinates

X	Y	Z
21.8074	15.819	20.7327

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
C16	SD	MET- 804	3.61	0	Hydrophobic	false
C5	CB	MET- 804	3.4	0	Hydrophobic	false
F1	CB	MET- 804	3.56	0	Hydrophobic	false
C7	SD	MET- 804	3.56	0	Hydrophobic	false
C1	SD	MET- 804	3.44	0	Hydrophobic	false
C3	CB	MET- 804	3.38	0	Hydrophobic	false
C25	CG	PRO- 810	3.83	0	Hydrophobic	false
C6	CG	PRO- 810	3.5	0	Hydrophobic	false
C5	CB	PRO- 810	3.61	0	Hydrophobic	false
C4	CG	PRO- 810	4.24	0	Hydrophobic	false
C3	CE3	TRP- 812	3.22	0	Hydrophobic	false
F1	CB	TRP- 812	3.95	0	Hydrophobic	false
C5	CG2	ILE- 831	4.28	0	Hydrophobic	false
C28	CD1	ILE- 831	3.98	0	Hydrophobic	false
C23	CD1	ILE- 831	3.87	0	Hydrophobic	false
C6	CD1	ILE- 831	4.14	0	Hydrophobic	false
C25	CD	LYS- 833	3.59	0	Hydrophobic	false
C26	CE1	TYR- 867	3.82	0	Hydrophobic	false
C27	CG	TYR- 867	3.81	0	Hydrophobic	false
C26	CG2	ILE- 879	3.65	0	Hydrophobic	false
C21	CD1	ILE- 879	4.05	0	Hydrophobic	false
C27	CG2	VAL- 882	3.77	0	Hydrophobic	false
O1	N	VAL- 882	3.38	162.77	H-Bond (Protein Donor)	false
C13	CB	THR- 886	4.29	0	Hydrophobic	false
C11	CG2	THR- 887	3.64	0	Hydrophobic	false
C10	CG2	THR- 887	4.44	0	Hydrophobic	false
C29	SD	MET- 953	3.67	0	Hydrophobic	false
C11	SD	MET- 953	4.19	0	Hydrophobic	false
C13	CE	MET- 953	4.05	0	Hydrophobic	false
C27	CE1	PHE- 961	4.41	0	Hydrophobic	false
C21	CB	ILE- 963	4.03	0	Hydrophobic	false
C11	CD1	ILE- 963	3.89	0	Hydrophobic	false
C26	CG2	ILE- 963	3.61	0	Hydrophobic	false
C23	CD1	ILE- 963	3.9	0	Hydrophobic	false
C20	CB	ASP- 964	4.06	0	Hydrophobic	false
C24	CB	ASP- 964	3.61	0	Hydrophobic	false