scPDB - 2q59 entry

Protein Data Bank Entry:

PDB ID : 2q59

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2007-05-31

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:	17.817
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.752	931.500

% Hydrophobic	% Polar
64.13	35.87
According to VolSite

Ligand :

HET Code:	240
Formula:	C28H23F3NO6
Molecular weight:	526.481 g/mol
DrugBank ID:	-
Buried Surface Area:	74.39 %
Polar Surface area:	89.82 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-15.427	19.4009	-14.0843

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
FAI	CG2	ILE- 281	4.13	0	Hydrophobic	false
FAH	CG2	ILE- 281	4.17	0	Hydrophobic	false
CAC	CZ	PHE- 282	4.24	0	Hydrophobic	false
CBJ	CZ	CME- 285	4.31	0	Hydrophobic	false
CAC	CB	CME- 285	4.08	0	Hydrophobic	false
CAU	CB	CME- 285	3.8	0	Hydrophobic	false
CAT	SG	CME- 285	4.01	0	Hydrophobic	false
CBF	CZ	CME- 285	4.01	0	Hydrophobic	false
FAH	SG	CME- 285	3.45	0	Hydrophobic	false
CAC	CG	GLN- 286	4.37	0	Hydrophobic	false
CAB	CG	ARG- 288	4.36	0	Hydrophobic	false
CAQ	CG	ARG- 288	3.95	0	Hydrophobic	false
OAD	OG	SER- 289	2.85	158.34	H-Bond (Protein Donor)	false
CAB	CB	SER- 289	4.2	0	Hydrophobic	false
CAC	CB	SER- 289	4.48	0	Hydrophobic	false
CAB	CB	ALA- 292	4.29	0	Hydrophobic	false
CAA	CB	ALA- 292	4.11	0	Hydrophobic	false
CAM	CB	ALA- 292	3.73	0	Hydrophobic	false
CBB	CB	ALA- 292	3.67	0	Hydrophobic	false
CAA	CD1	ILE- 296	3.62	0	Hydrophobic	false
OAD	NE2	HIS- 323	2.8	147.68	H-Bond (Protein Donor)	false
CAA	CG2	ILE- 325	4.21	0	Hydrophobic	false
CAB	CG2	ILE- 326	3.93	0	Hydrophobic	false
CAA	CG1	ILE- 326	4.07	0	Hydrophobic	false
CAL	CG2	ILE- 326	4.3	0	Hydrophobic	false
CAN	CG2	ILE- 326	3.91	0	Hydrophobic	false
CAK	CE1	TYR- 327	2.99	0	Hydrophobic	false
CAA	CB	MET- 329	3.4	0	Hydrophobic	false
CAL	CB	MET- 329	3.94	0	Hydrophobic	false
CAJ	CD2	LEU- 330	3.6	0	Hydrophobic	false
CAS	CD1	LEU- 330	3.65	0	Hydrophobic	false
CAS	CD1	LEU- 333	3.94	0	Hydrophobic	false
CBD	CD1	LEU- 333	4.23	0	Hydrophobic	false
CBC	CG1	VAL- 339	4.38	0	Hydrophobic	false
FAG	CG1	VAL- 339	3.69	0	Hydrophobic	false
CAR	CG2	VAL- 339	3.83	0	Hydrophobic	false
CAR	CG2	ILE- 341	3.99	0	Hydrophobic	false
FAG	CG2	ILE- 341	3.8	0	Hydrophobic	false
FAG	SD	MET- 348	3.71	0	Hydrophobic	false
FAG	CD1	LEU- 353	3.6	0	Hydrophobic	false
FAH	CD2	LEU- 353	4	0	Hydrophobic	false
FAH	CG	MET- 364	3.79	0	Hydrophobic	false
CBC	CE	MET- 364	4.17	0	Hydrophobic	false
CAJ	CG	LYS- 367	4.34	0	Hydrophobic	false
OAF	NE2	HIS- 449	2.71	147.6	H-Bond (Protein Donor)	false
CAC	CD1	LEU- 469	4.22	0	Hydrophobic	false
OAF	OH	TYR- 473	2.51	146.9	H-Bond (Protein Donor)	false