scPDB - 4tv3 entry

Protein Data Bank Entry:

PDB ID : 4tv3

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2014-06-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.240	9.240	9.240	0.000	9.240	1

List of CHEMBLId :

CHEMBL1234354

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:	68.744
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.909	519.750

% Hydrophobic	% Polar
57.79	42.21
According to VolSite

Ligand :

HET Code:	ML9
Formula:	C22H27N5O4
Molecular weight:	425.481 g/mol
DrugBank ID:	DB11974
Buried Surface Area:	58.31 %
Polar Surface area:	123.69 Å2

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

Mass center Coordinates

X	Y	Z
-17.8518	9.93923	27.9479

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	CE	MET- 772	3.6	0	Hydrophobic	false
C27	CZ3	TRP- 780	4	0	Hydrophobic	false
C5	CD1	ILE- 800	4.2	0	Hydrophobic	false
C14	CD1	ILE- 800	4.29	0	Hydrophobic	false
C27	CD1	ILE- 800	3.99	0	Hydrophobic	false
C15	CD	LYS- 802	4.38	0	Hydrophobic	false
C20	CD2	LEU- 807	3.91	0	Hydrophobic	false
C20	CB	ASP- 810	4.41	0	Hydrophobic	false
C21	CG	TYR- 836	3.75	0	Hydrophobic	false
C15	CD1	ILE- 848	4.3	0	Hydrophobic	false
C13	CG2	ILE- 848	4.24	0	Hydrophobic	false
C21	CG2	ILE- 848	4.2	0	Hydrophobic	false
C21	CG2	VAL- 851	3.86	0	Hydrophobic	false
N1	N	VAL- 851	2.95	169.06	H-Bond (Protein Donor)	false
N12	O	VAL- 851	2.8	146.12	H-Bond (Ligand Donor)	false
C24	CG2	THR- 856	3.97	0	Hydrophobic	false
O31	OE1	GLN- 859	3.21	148.14	H-Bond (Ligand Donor)	false
C5	SD	MET- 922	4.33	0	Hydrophobic	false
C23	CE	MET- 922	4.3	0	Hydrophobic	false
C21	CE2	PHE- 930	4.34	0	Hydrophobic	false
C13	CD1	ILE- 932	4.09	0	Hydrophobic	false
C5	CG2	ILE- 932	4.37	0	Hydrophobic	false
C23	CD1	ILE- 932	4.3	0	Hydrophobic	false
C21	CG2	ILE- 932	4.48	0	Hydrophobic	false
C20	CB	ASP- 933	4.47	0	Hydrophobic	false