scPDB - 3ls8 entry

Protein Data Bank Entry:

PDB ID : 3ls8

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2010-02-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphatidylinositol 3-kinase catalytic subunit type 3
ID:	PK3C3_HUMAN
AC:	Q8NEB9
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.137

Chains:

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

Ligand binding site composition:

B-Factor:	24.760
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.762	516.375

% Hydrophobic	% Polar
55.56	44.44
According to VolSite

Ligand :

HET Code:	AJZ
Formula:	C16H15N3O2S
Molecular weight:	313.374 g/mol
DrugBank ID:	-
Buried Surface Area:	64.42 %
Polar Surface area:	86.72 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-33.7621	66.3166	-35.7125

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
SAO	CE1	PHE- 612	4.3	0	Hydrophobic	false
CAJ	CD1	ILE- 634	4.21	0	Hydrophobic	false
CAK	CD1	ILE- 634	4.39	0	Hydrophobic	false
C5	CD1	ILE- 634	3.77	0	Hydrophobic	false
OAA	OD2	ASP- 644	2.5	144.3	H-Bond (Ligand Donor)	false
CAD	CB	ASP- 644	4.42	0	Hydrophobic	false
OAA	OH	TYR- 670	2.53	167.37	H-Bond (Protein Donor)	false
CAH	CG	TYR- 670	3.82	0	Hydrophobic	false
CAJ	CE1	TYR- 670	4.2	0	Hydrophobic	false
CAG	SD	MET- 682	3.44	0	Hydrophobic	false
CAP	CE	MET- 682	3.21	0	Hydrophobic	false
CAK	CD1	PHE- 684	4.1	0	Hydrophobic	false
CAH	CG1	ILE- 685	4.07	0	Hydrophobic	false
CAI	CB	ILE- 685	3.82	0	Hydrophobic	false
OAN	N	ILE- 685	2.72	152.58	H-Bond (Protein Donor)	false
CAK	CD2	LEU- 750	3.92	0	Hydrophobic	false
CAH	CE2	PHE- 758	4.07	0	Hydrophobic	false
CAI	CZ	PHE- 758	4.26	0	Hydrophobic	false
C5	CD1	ILE- 760	4.06	0	Hydrophobic	false
CAG	CB	ILE- 760	3.92	0	Hydrophobic	false
CAQ	CD1	ILE- 760	4.18	0	Hydrophobic	false
CAH	CG2	ILE- 760	4.23	0	Hydrophobic	false
OAA	N	ASP- 761	3.22	145.36	H-Bond (Protein Donor)	false
CAB	CB	ASP- 761	4	0	Hydrophobic	false
CAP	CB	ASP- 761	4.18	0	Hydrophobic	false