scPDB - 2q8s entry

Protein Data Bank Entry:

PDB ID : 2q8s

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2007-06-11

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
A	100 %

Ligand binding site composition:

B-Factor:	78.204
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.502	988.875

% Hydrophobic	% Polar
56.66	43.34
According to VolSite

Ligand :

HET Code:	L92
Formula:	C26H25N2O3
Molecular weight:	413.488 g/mol
DrugBank ID:	-
Buried Surface Area:	63.47 %
Polar Surface area:	71.09 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
18.2005	64.0252	13.1395

Binding mode :

What is Poseview ?

2D View
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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
C26	CG2	ILE- 281	4.42	0	Hydrophobic	false
C21	CG2	ILE- 281	4.41	0	Hydrophobic	false
C8	SG	CYS- 285	3.39	0	Hydrophobic	false
C14	SG	CYS- 285	4.16	0	Hydrophobic	false
C16	SG	CYS- 285	3.92	0	Hydrophobic	false
C26	SG	CYS- 285	4	0	Hydrophobic	false
C9	CB	CYS- 285	3.84	0	Hydrophobic	false
C7	CB	CYS- 285	3.86	0	Hydrophobic	false
C14	CG	ARG- 288	3.61	0	Hydrophobic	false
C2	CB	SER- 289	3.96	0	Hydrophobic	false
C5	CB	SER- 289	3.74	0	Hydrophobic	false
O2	NE2	HIS- 323	2.72	146.67	H-Bond (Protein Donor)	false
C5	CG2	ILE- 326	4	0	Hydrophobic	false
C3	CE2	TYR- 327	3.61	0	Hydrophobic	false
C15	CD1	LEU- 330	3.65	0	Hydrophobic	false
C16	CG1	VAL- 339	4.31	0	Hydrophobic	false
C26	CG1	VAL- 339	4.07	0	Hydrophobic	false
C20	CG2	ILE- 341	4.3	0	Hydrophobic	false
C26	SD	MET- 348	3.96	0	Hydrophobic	false
C21	CE	MET- 348	4.04	0	Hydrophobic	false
C26	CD2	LEU- 353	3.51	0	Hydrophobic	false
C16	CE	MET- 364	4.21	0	Hydrophobic	false
C26	CG	MET- 364	4.25	0	Hydrophobic	false
C8	SD	MET- 364	3.84	0	Hydrophobic	false
O2	OH	TYR- 473	3.45	150.4	H-Bond (Protein Donor)	false
O1	OH	TYR- 473	2.61	138.56	H-Bond (Protein Donor)	false