scPDB - 3sp6 entry

Protein Data Bank Entry:

PDB ID : 3sp6

Resolution :2.210 Å

Experimental Method : X-ray

Deposition Date : 2011-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Peroxisome proliferator-activated receptor alpha
ID:	PPARA_HUMAN
AC:	Q07869
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:	31.950
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.948	1022.625

% Hydrophobic	% Polar
64.69	35.31
According to VolSite

Ligand :

HET Code:	IL2
Formula:	C22H31O4
Molecular weight:	359.479 g/mol
DrugBank ID:	-
Buried Surface Area:	63.3 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
1.79935	0.741346	30.8793

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
C22	CD1	LEU- 247	4.17	0	Hydrophobic	false
C20	CG2	ILE- 272	4.17	0	Hydrophobic	false
C14	CE1	PHE- 273	3.31	0	Hydrophobic	false
C18	CB	CYS- 275	3.79	0	Hydrophobic	false
C22	CB	CYS- 275	4.36	0	Hydrophobic	false
C21	CB	CYS- 275	4.16	0	Hydrophobic	false
C3	CB	CYS- 276	4.3	0	Hydrophobic	false
C6	SG	CYS- 276	3.61	0	Hydrophobic	false
C14	CB	CYS- 276	3.95	0	Hydrophobic	false
C15	SG	CYS- 276	3.72	0	Hydrophobic	false
C16	CG	GLN- 277	3.6	0	Hydrophobic	false
O2	OG1	THR- 279	3.25	161.82	H-Bond (Ligand Donor)	false
C5	CG2	THR- 279	4.32	0	Hydrophobic	false
O1	OG	SER- 280	2.64	165.78	H-Bond (Ligand Donor)	false
C4	CG2	ILE- 317	3.56	0	Hydrophobic	false
C2	CE1	PHE- 318	3.62	0	Hydrophobic	false
C4	CD2	LEU- 321	4.05	0	Hydrophobic	false
C18	CB	VAL- 332	4.28	0	Hydrophobic	false
C17	CG1	VAL- 332	3.94	0	Hydrophobic	false
C21	CD1	ILE- 339	4.47	0	Hydrophobic	false
C6	CG2	ILE- 354	4.09	0	Hydrophobic	false
C12	CG2	ILE- 354	4.27	0	Hydrophobic	false
C6	SD	MET- 355	3.48	0	Hydrophobic	false
O3	NE2	HIS- 440	3.15	166.72	H-Bond (Protein Donor)	false
C16	CD1	LEU- 460	4.43	0	Hydrophobic	false
O3	OH	TYR- 464	2.59	155.15	H-Bond (Protein Donor)	false