scPDB - 4ezl entry

Protein Data Bank Entry:

PDB ID : 4ezl

Resolution :2.940 Å

Experimental Method : X-ray

Deposition Date : 2012-05-02

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:	79.279
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.135	567.000

% Hydrophobic	% Polar
58.33	41.67
According to VolSite

Ligand :

HET Code:	0SE
Formula:	C24H33N8O2
Molecular weight:	465.571 g/mol
DrugBank ID:	-
Buried Surface Area:	50.27 %
Polar Surface area:	127.61 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
19.4696	-2.91853	20.7226

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
C3	CB	MET- 804	4.1	0	Hydrophobic	false
C5	CE	MET- 804	3.86	0	Hydrophobic	false
C13	CE	MET- 804	3.76	0	Hydrophobic	false
C33	CZ3	TRP- 812	4.2	0	Hydrophobic	false
C33	CD1	ILE- 831	3.47	0	Hydrophobic	false
N23	NZ	LYS- 833	3.43	153.32	H-Bond (Protein Donor)	false
N27	OD2	ASP- 841	3.02	160.29	H-Bond (Ligand Donor)	false
C21	CD1	ILE- 879	4.17	0	Hydrophobic	false
C32	CG2	ILE- 881	3.6	0	Hydrophobic	false
C33	CG1	ILE- 881	4.23	0	Hydrophobic	false
C30	CG2	VAL- 882	3.98	0	Hydrophobic	false
O31	N	VAL- 882	2.84	157.54	H-Bond (Protein Donor)	false
C12	CG2	THR- 887	3.65	0	Hydrophobic	false
C29	SD	MET- 953	3.94	0	Hydrophobic	false
C32	CE	MET- 953	4.41	0	Hydrophobic	false
C33	SD	MET- 953	4.5	0	Hydrophobic	false
C30	CE2	PHE- 961	4.22	0	Hydrophobic	false
C13	CD1	ILE- 963	4.38	0	Hydrophobic	false
C21	CD1	ILE- 963	3.91	0	Hydrophobic	false
C29	CG2	ILE- 963	4.2	0	Hydrophobic	false
N25	N	ASP- 964	3.27	128.45	H-Bond (Protein Donor)	false