scPDB - 4hee entry

Protein Data Bank Entry:

PDB ID : 4hee

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-10-03

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 gamma
ID:	PPARG_HUMAN
AC:	P37231
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	55.747
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.587	1015.875

% Hydrophobic	% Polar
62.79	37.21
According to VolSite

Ligand :

HET Code:	14R
Formula:	C31H26N7O
Molecular weight:	512.584 g/mol
DrugBank ID:	-
Buried Surface Area:	63.39 %
Polar Surface area:	90.89 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	7
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-19.5918	-16.4907	8.96941

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
C17	CG2	ILE- 281	4.19	0	Hydrophobic	false
C20	CD1	ILE- 281	3.99	0	Hydrophobic	false
C25	CB	CYS- 285	4.28	0	Hydrophobic	false
C12	SG	CYS- 285	4	0	Hydrophobic	false
C13	SG	CYS- 285	3.56	0	Hydrophobic	false
C14	CB	ARG- 288	4.27	0	Hydrophobic	false
C1	CG	ARG- 288	3.77	0	Hydrophobic	false
C25	CB	SER- 289	4.05	0	Hydrophobic	false
C27	CB	SER- 289	4.37	0	Hydrophobic	false
C28	CB	HIS- 323	4.41	0	Hydrophobic	false
C29	CG2	ILE- 326	3.54	0	Hydrophobic	false
C29	CD2	TYR- 327	3.48	0	Hydrophobic	false
C2	CD2	LEU- 330	4.21	0	Hydrophobic	false
C31	CD1	LEU- 330	3.94	0	Hydrophobic	false
C1	CD1	LEU- 333	3.8	0	Hydrophobic	false
C2	CG2	VAL- 339	4.1	0	Hydrophobic	false
C10	CG1	VAL- 339	3.7	0	Hydrophobic	false
C2	CG2	ILE- 341	4.36	0	Hydrophobic	false
C16	CB	ILE- 341	4.39	0	Hydrophobic	false
C17	CG2	ILE- 341	3.61	0	Hydrophobic	false
C20	CD1	ILE- 341	3.96	0	Hydrophobic	false
C22	CB	SER- 342	4.3	0	Hydrophobic	false
N6	N	SER- 342	3.25	134.16	H-Bond (Protein Donor)	false
C17	SD	MET- 348	4.27	0	Hydrophobic	false
C19	CE	MET- 348	4.5	0	Hydrophobic	false
C11	CD1	LEU- 353	4.44	0	Hydrophobic	false
C25	CE1	PHE- 363	4.07	0	Hydrophobic	false
C9	SD	MET- 364	4.33	0	Hydrophobic	false
C10	CE	MET- 364	3.94	0	Hydrophobic	false
C30	CG	LYS- 367	4.17	0	Hydrophobic	false