scPDB - 4gb9 entry

Protein Data Bank Entry:

PDB ID : 4gb9

Resolution :2.440 Å

Experimental Method : X-ray

Deposition Date : 2012-07-26

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:	48.528
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.969	1110.375

% Hydrophobic	% Polar
49.54	50.46
According to VolSite

Ligand :

HET Code:	0WR
Formula:	C28H40N9O2
Molecular weight:	534.676 g/mol
DrugBank ID:	-
Buried Surface Area:	53.5 %
Polar Surface area:	101.8 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
16.7227	-4.442	19.2235

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
C27	SD	MET- 804	3.89	0	Hydrophobic	false
C27	CG	PRO- 810	3.65	0	Hydrophobic	false
C16	CZ3	TRP- 812	3.96	0	Hydrophobic	false
C1	CZ2	TRP- 812	3.73	0	Hydrophobic	false
C8	CH2	TRP- 812	3.42	0	Hydrophobic	false
C16	CD1	ILE- 831	4.41	0	Hydrophobic	false
C19	CD1	ILE- 831	3.76	0	Hydrophobic	false
N8	NZ	LYS- 833	2.65	167.58	H-Bond (Protein Donor)	false
C28	CD	LYS- 833	3.96	0	Hydrophobic	false
C19	CG2	ILE- 879	4.2	0	Hydrophobic	false
C23	CD1	ILE- 879	3.33	0	Hydrophobic	false
O1	N	VAL- 882	2.58	165.38	H-Bond (Protein Donor)	false
C17	CB	VAL- 882	3.9	0	Hydrophobic	false
C18	CG2	VAL- 882	4.22	0	Hydrophobic	false
C17	CB	ALA- 885	4.11	0	Hydrophobic	false
C18	SD	MET- 953	4.33	0	Hydrophobic	false
C17	CE	MET- 953	3.52	0	Hydrophobic	false
C18	CE2	PHE- 961	4.36	0	Hydrophobic	false
C20	CD1	ILE- 963	3.81	0	Hydrophobic	false
C21	CB	ILE- 963	3.61	0	Hydrophobic	false
C20	CB	ASP- 964	4.49	0	Hydrophobic	false
C24	CB	ASP- 964	3.63	0	Hydrophobic	false