scPDB - 3lj3 entry

Protein Data Bank Entry:

PDB ID : 3lj3

Resolution :2.430 Å

Experimental Method : X-ray

Deposition Date : 2010-01-25

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:	61.851
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.282	745.875

% Hydrophobic	% Polar
61.99	38.01
According to VolSite

Ligand :

HET Code:	WYE
Formula:	C22H23N4O4
Molecular weight:	407.442 g/mol
DrugBank ID:	-
Buried Surface Area:	64.06 %
Polar Surface area:	96.34 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
44.4869	13.5859	31.5557

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
C17	CE	MET- 804	4.02	0	Hydrophobic	false
C18	SD	MET- 804	3.58	0	Hydrophobic	false
C18	CE3	TRP- 812	3.61	0	Hydrophobic	false
C18	CD1	ILE- 831	4.37	0	Hydrophobic	false
C6	CD1	ILE- 831	3.64	0	Hydrophobic	false
O1	NZ	LYS- 833	3.44	160.09	H-Bond (Protein Donor)	false
O4	NZ	LYS- 833	3.12	122.33	H-Bond (Protein Donor)	false
C12	CD	LYS- 833	4.13	0	Hydrophobic	false
C3	CD2	LEU- 838	4.12	0	Hydrophobic	false
O3	OD2	ASP- 841	2.94	133.59	H-Bond (Ligand Donor)	false
O3	OD1	ASP- 841	2.74	158.68	H-Bond (Ligand Donor)	false
C11	CB	ASP- 841	4.38	0	Hydrophobic	false
C21	CG	TYR- 867	3.7	0	Hydrophobic	false
C10	CD1	ILE- 879	3.37	0	Hydrophobic	false
N1	N	VAL- 882	3.18	152.41	H-Bond (Protein Donor)	false
C21	CG2	VAL- 882	3.39	0	Hydrophobic	false
C1	CE	MET- 953	3.38	0	Hydrophobic	false
C17	SD	MET- 953	4.3	0	Hydrophobic	false
C6	SD	MET- 953	3.73	0	Hydrophobic	false
C21	CE1	PHE- 961	4.14	0	Hydrophobic	false
C17	CD1	ILE- 963	4.31	0	Hydrophobic	false
C10	CB	ILE- 963	4.22	0	Hydrophobic	false
C12	CB	ASP- 964	3.45	0	Hydrophobic	false