scPDB - 3apf entry

Protein Data Bank Entry:

PDB ID : 3apf

Resolution :2.820 Å

Experimental Method : X-ray

Deposition Date : 2010-10-14

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:	55.282
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.854	695.250

% Hydrophobic	% Polar
51.46	48.54
According to VolSite

Ligand :

HET Code:	BMW
Formula:	C23H22N6O2
Molecular weight:	414.460 g/mol
DrugBank ID:	-
Buried Surface Area:	59.57 %
Polar Surface area:	90.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
44.2119	14.9368	31.3919

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
C10	CE	MET- 804	3.93	0	Hydrophobic	false
C12	CE	MET- 804	3.8	0	Hydrophobic	false
C14	CD1	ILE- 831	4.27	0	Hydrophobic	false
C19	CD1	ILE- 831	4.29	0	Hydrophobic	false
C23	CD1	ILE- 831	4.09	0	Hydrophobic	false
C29	CD	LYS- 833	4.27	0	Hydrophobic	false
C30	CD2	LEU- 838	4.12	0	Hydrophobic	false
O32	OD1	ASP- 841	2.52	137.8	H-Bond (Ligand Donor)	false
C19	CE1	TYR- 867	4.45	0	Hydrophobic	false
C20	CG	TYR- 867	4.22	0	Hydrophobic	false
O32	OH	TYR- 867	2.54	174.47	H-Bond (Protein Donor)	false
C19	CG2	ILE- 879	3.79	0	Hydrophobic	false
C29	CD1	ILE- 879	4.46	0	Hydrophobic	false
C31	CG1	ILE- 879	4.23	0	Hydrophobic	false
C20	CG2	VAL- 882	4.16	0	Hydrophobic	false
C22	CB	VAL- 882	4.48	0	Hydrophobic	false
O21	N	VAL- 882	2.66	149.84	H-Bond (Protein Donor)	false
C7	CG2	THR- 887	3.39	0	Hydrophobic	false
C22	SD	MET- 953	3.5	0	Hydrophobic	false
C23	CE	MET- 953	3.76	0	Hydrophobic	false
C1	CE	MET- 953	4.23	0	Hydrophobic	false
C10	CE	MET- 953	3.73	0	Hydrophobic	false
C20	CE2	PHE- 961	4.01	0	Hydrophobic	false
C22	CZ	PHE- 961	4.05	0	Hydrophobic	false
C10	CD1	ILE- 963	4.27	0	Hydrophobic	false
C26	CD1	ILE- 963	4.33	0	Hydrophobic	false
C27	CB	ILE- 963	3.83	0	Hydrophobic	false
C14	CD1	ILE- 963	3.27	0	Hydrophobic	false
C19	CG2	ILE- 963	4.11	0	Hydrophobic	false
O32	N	ASP- 964	3.26	130.52	H-Bond (Protein Donor)	false
C30	CB	ASP- 964	3.83	0	Hydrophobic	false