scPDB - 4fa6 entry

Protein Data Bank Entry:

PDB ID : 4fa6

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-05-21

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:	63.187
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.733	783.000

% Hydrophobic	% Polar
47.41	52.59
According to VolSite

Ligand :

HET Code:	0TA
Formula:	C16H18N6O
Molecular weight:	310.354 g/mol
DrugBank ID:	-
Buried Surface Area:	66.87 %
Polar Surface area:	100.79 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
44.6777	14.513	31.2552

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
C6	SD	MET- 804	3.62	0	Hydrophobic	false
C5	CZ3	TRP- 812	3.83	0	Hydrophobic	false
C12	CD1	ILE- 831	3.9	0	Hydrophobic	false
C5	CD1	ILE- 831	3.78	0	Hydrophobic	false
C	CG	TYR- 867	3.55	0	Hydrophobic	false
C12	CG2	ILE- 879	4.18	0	Hydrophobic	false
C	CG2	ILE- 879	4.05	0	Hydrophobic	false
N1	O	VAL- 882	2.88	154.37	H-Bond (Ligand Donor)	false
C	CG2	VAL- 882	3.72	0	Hydrophobic	false
N	N	VAL- 882	3.15	164.37	H-Bond (Protein Donor)	false
C12	SD	MET- 953	3.87	0	Hydrophobic	false
C8	CE	MET- 953	4.04	0	Hydrophobic	false
C	CE1	PHE- 961	3.89	0	Hydrophobic	false
C8	CD1	ILE- 963	4.48	0	Hydrophobic	false
C12	CG2	ILE- 963	3.9	0	Hydrophobic	false
C	CG2	ILE- 963	4.16	0	Hydrophobic	false
N4	N	ASP- 964	3.42	122.27	H-Bond (Protein Donor)	false