scPDB - 2q61 entry

Protein Data Bank Entry:

PDB ID : 2q61

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2007-06-04

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:	24.820
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.484	779.625

% Hydrophobic	% Polar
59.74	40.26
According to VolSite

Ligand :

HET Code:	SF1
Formula:	C22H15ClNO2S
Molecular weight:	392.878 g/mol
DrugBank ID:	-
Buried Surface Area:	61.74 %
Polar Surface area:	70.36 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:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
17.3525	19.8306	9.24519

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
CAH	CD1	ILE- 249	4.38	0	Hydrophobic	false
CAE	CD1	LEU- 255	3.56	0	Hydrophobic	false
CAE	CG1	ILE- 281	4.02	0	Hydrophobic	false
CLAC	CG2	ILE- 281	3.62	0	Hydrophobic	false
CLAC	CB	CYS- 285	4.32	0	Hydrophobic	false
CAJ	SG	CYS- 285	4.32	0	Hydrophobic	false
CAT	SG	CYS- 285	3.9	0	Hydrophobic	false
CAP	CB	CYS- 285	3.62	0	Hydrophobic	false
CAQ	CG	ARG- 288	4.21	0	Hydrophobic	false
CAJ	CG	ARG- 288	3.29	0	Hydrophobic	false
CAD	CG2	ILE- 326	4.26	0	Hydrophobic	false
CAK	CD1	LEU- 330	3.69	0	Hydrophobic	false
CAK	CD1	LEU- 333	3.59	0	Hydrophobic	false
CAO	CG1	VAL- 339	4.21	0	Hydrophobic	false
CAQ	CG2	ILE- 341	3.89	0	Hydrophobic	false
CAH	CD1	ILE- 341	3.64	0	Hydrophobic	false
CAZ	CG2	ILE- 341	3.6	0	Hydrophobic	false
OAA	N	SER- 342	3.02	146.76	H-Bond (Protein Donor)	false
CLAC	CE	MET- 348	3.67	0	Hydrophobic	false
CAE	SD	MET- 348	4.38	0	Hydrophobic	false
CAH	CE	MET- 348	3.67	0	Hydrophobic	false
CAP	CE	MET- 348	3.56	0	Hydrophobic	false
CLAC	CD2	LEU- 353	3.61	0	Hydrophobic	false
CLAC	CZ	PHE- 363	3.28	0	Hydrophobic	false
CAN	CE	MET- 364	3.86	0	Hydrophobic	false
CLAC	CG	MET- 364	3.74	0	Hydrophobic	false