scPDB - 4ful entry

Protein Data Bank Entry:

PDB ID : 4ful

Resolution :2.470 Å

Experimental Method : X-ray

Deposition Date : 2012-06-28

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:	45.853
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.236	1252.125

% Hydrophobic	% Polar
50.67	49.33
According to VolSite

Ligand :

HET Code:	0VU
Formula:	C22H23N5O3S
Molecular weight:	437.515 g/mol
DrugBank ID:	-
Buried Surface Area:	66.64 %
Polar Surface area:	126.66 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
45.9348	15.3438	31.302

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
C11	CE	MET- 804	3.59	0	Hydrophobic	false
C21	CE	MET- 804	3.58	0	Hydrophobic	false
C11	CB	SER- 806	4.11	0	Hydrophobic	false
C22	CD1	ILE- 831	4.44	0	Hydrophobic	false
C4	CD1	ILE- 831	3.79	0	Hydrophobic	false
O1	NZ	LYS- 833	3.02	127.98	H-Bond (Protein Donor)	false
C14	CB	TYR- 867	4.48	0	Hydrophobic	false
C14	CG2	ILE- 879	3.64	0	Hydrophobic	false
C1	CD1	ILE- 879	3.91	0	Hydrophobic	false
C2	CG2	ILE- 879	3.76	0	Hydrophobic	false
C17	CG2	ILE- 881	4.39	0	Hydrophobic	false
N2	N	VAL- 882	2.72	166.86	H-Bond (Protein Donor)	false
N4	O	VAL- 882	3.2	140.76	H-Bond (Ligand Donor)	false
C18	CB	ALA- 885	4.25	0	Hydrophobic	false
C9	CE	MET- 953	4.43	0	Hydrophobic	false
C22	CE	MET- 953	3.55	0	Hydrophobic	false
C2	CB	ILE- 963	3.59	0	Hydrophobic	false
C14	CG2	ILE- 963	4.14	0	Hydrophobic	false
C6	CD1	ILE- 963	3.71	0	Hydrophobic	false