scPDB - 4l2y entry

Protein Data Bank Entry:

PDB ID : 4l2y

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-06-05

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 alpha isoform
ID:	PK3CA_HUMAN
AC:	P42336
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	66.894
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.148	394.875

% Hydrophobic	% Polar
65.81	34.19
According to VolSite

Ligand :

HET Code:	XXK
Formula:	C19H17N5O3
Molecular weight:	363.370 g/mol
DrugBank ID:	-
Buried Surface Area:	58.4 %
Polar Surface area:	110.53 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-31.4459	46.0065	-41.2879

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
C05	CE	MET- 772	3.88	0	Hydrophobic	false
C17	CH2	TRP- 780	4.11	0	Hydrophobic	false
C17	CD1	ILE- 800	3.9	0	Hydrophobic	false
C22	CD	LYS- 802	4.41	0	Hydrophobic	false
C23	CD2	LEU- 807	3.74	0	Hydrophobic	false
O25	OD2	ASP- 810	2.55	120.66	H-Bond (Ligand Donor)	false
O25	OH	TYR- 836	2.87	166.14	H-Bond (Protein Donor)	false
C14	CG	TYR- 836	4.32	0	Hydrophobic	false
C13	CE1	TYR- 836	4.16	0	Hydrophobic	false
C13	CG2	ILE- 848	3.86	0	Hydrophobic	false
C22	CD1	ILE- 848	3.72	0	Hydrophobic	false
C17	CG2	VAL- 850	4.48	0	Hydrophobic	false
C16	CG1	VAL- 850	3.91	0	Hydrophobic	false
C16	CB	VAL- 851	4.22	0	Hydrophobic	false
C14	CG2	VAL- 851	3.65	0	Hydrophobic	false
O15	N	VAL- 851	3.25	162.69	H-Bond (Protein Donor)	false
C14	CE2	PHE- 930	4.44	0	Hydrophobic	false
C05	CD1	ILE- 932	3.96	0	Hydrophobic	false
C26	CB	ILE- 932	4.09	0	Hydrophobic	false
C13	CG2	ILE- 932	3.68	0	Hydrophobic	false
C22	CB	ASP- 933	3.97	0	Hydrophobic	false