scPDB - 2gtk entry

Protein Data Bank Entry:

PDB ID : 2gtk

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-04-28

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:	27.751
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.626	1012.500

% Hydrophobic	% Polar
60.33	39.67
According to VolSite

Ligand :

HET Code:	208
Formula:	C24H22ClN2O4
Molecular weight:	437.895 g/mol
DrugBank ID:	DB06908
Buried Surface Area:	63.32 %
Polar Surface area:	80.32 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
3.93568	24.7775	17.2003

Binding mode :

What is Poseview ?

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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
CL23	CG2	ILE- 281	3.55	0	Hydrophobic	false
C30	CD1	PHE- 282	3.23	0	Hydrophobic	false
C21	CB	CYS- 285	4.14	0	Hydrophobic	false
C9	SG	CYS- 285	4.49	0	Hydrophobic	false
C26	SG	CYS- 285	3.41	0	Hydrophobic	false
C28	CB	CYS- 285	3.87	0	Hydrophobic	false
C14	SG	CYS- 285	3.63	0	Hydrophobic	false
C28	CG	GLN- 286	3.96	0	Hydrophobic	false
C24	CB	ARG- 288	4.36	0	Hydrophobic	false
O22	OG	SER- 289	2.63	174.84	H-Bond (Protein Donor)	false
C17	CB	SER- 289	3.66	0	Hydrophobic	false
O22	NE2	HIS- 323	2.73	154.37	H-Bond (Protein Donor)	false
C17	CG2	ILE- 326	3.93	0	Hydrophobic	false
C19	CE1	TYR- 327	3.92	0	Hydrophobic	false
C9	CD1	LEU- 330	3.89	0	Hydrophobic	false
C8	CD2	LEU- 330	3.93	0	Hydrophobic	false
C6	CG2	ILE- 341	4.28	0	Hydrophobic	false
C24	CB	ILE- 341	4.47	0	Hydrophobic	false
C16	CD1	ILE- 341	4.31	0	Hydrophobic	false
CL23	CE	MET- 348	3.85	0	Hydrophobic	false
C26	CD2	LEU- 353	3.85	0	Hydrophobic	false
C30	CZ	PHE- 363	4.06	0	Hydrophobic	false
C9	CE	MET- 364	4.24	0	Hydrophobic	false
C26	CG	MET- 364	3.73	0	Hydrophobic	false
C14	SD	MET- 364	3.83	0	Hydrophobic	false
O20	NE2	HIS- 449	2.61	126.21	H-Bond (Protein Donor)	false
O20	OH	TYR- 473	2.55	162.29	H-Bond (Protein Donor)	false