scPDB - 4fad entry

Protein Data Bank Entry:

PDB ID : 4fad

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-05-22

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 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:	67.112
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.688	843.750

% Hydrophobic	% Polar
50.40	49.60
According to VolSite

Ligand :

HET Code:	0TB
Formula:	C18H19FN6O2
Molecular weight:	370.381 g/mol
DrugBank ID:	-
Buried Surface Area:	64.72 %
Polar Surface area:	97.47 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
44.3598	14.5909	31.2224

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
C26	SD	MET- 804	3.78	0	Hydrophobic	false
C26	CZ3	TRP- 812	3.7	0	Hydrophobic	false
C5	CD1	ILE- 831	4.11	0	Hydrophobic	false
C26	CD1	ILE- 831	3.84	0	Hydrophobic	false
C16	CD1	ILE- 831	4.11	0	Hydrophobic	false
O21	NZ	LYS- 833	2.71	134.76	H-Bond (Protein Donor)	false
F27	CD	LYS- 833	3.49	0	Hydrophobic	false
C22	CD1	LEU- 838	4.03	0	Hydrophobic	false
C22	CB	ASP- 841	4.39	0	Hydrophobic	false
C8	CG	TYR- 867	3.6	0	Hydrophobic	false
C8	CG2	ILE- 879	4.44	0	Hydrophobic	false
C15	CG2	ILE- 879	4.05	0	Hydrophobic	false
C22	CD1	ILE- 879	3.51	0	Hydrophobic	false
C17	CD1	ILE- 879	3.41	0	Hydrophobic	false
N1	N	VAL- 882	2.9	162.63	H-Bond (Protein Donor)	false
C8	CG2	VAL- 882	3.87	0	Hydrophobic	false
N7	O	VAL- 882	2.75	145.19	H-Bond (Ligand Donor)	false
C5	SD	MET- 953	3.95	0	Hydrophobic	false
C23	SD	MET- 953	3.85	0	Hydrophobic	false
C8	CE1	PHE- 961	4.24	0	Hydrophobic	false
C5	CG2	ILE- 963	4.26	0	Hydrophobic	false
C8	CG2	ILE- 963	4.49	0	Hydrophobic	false
C15	CD1	ILE- 963	4.32	0	Hydrophobic	false
C23	CD1	ILE- 963	4.14	0	Hydrophobic	false
N19	N	ASP- 964	3.46	126.11	H-Bond (Protein Donor)	false