scPDB - 2f4b entry

Protein Data Bank Entry:

PDB ID : 2f4b

Resolution :2.070 Å

Experimental Method : X-ray

Deposition Date : 2005-11-23

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:	41.957
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.924	1714.500

% Hydrophobic	% Polar
56.30	43.70
According to VolSite

Ligand :

HET Code:	EHA
Formula:	C33H30NO5
Molecular weight:	520.595 g/mol
DrugBank ID:	DB04689
Buried Surface Area:	69.3 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
9.23582	-5.89446	39.0906

Binding mode :

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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
CAO	CD1	LEU- 255	3.68	0	Hydrophobic	false
CAP	CG	GLU- 259	3.85	0	Hydrophobic	false
CAQ	CG	ARG- 280	4.44	0	Hydrophobic	false
CAB	CG2	ILE- 281	4.18	0	Hydrophobic	false
CAP	CG1	ILE- 281	4.17	0	Hydrophobic	false
CA	CB	CYS- 285	4.09	0	Hydrophobic	false
CBL	SG	CYS- 285	3.81	0	Hydrophobic	false
CAX	SG	CYS- 285	3.96	0	Hydrophobic	false
CAV	CB	CYS- 285	3.61	0	Hydrophobic	false
CAF	SG	CYS- 285	3.7	0	Hydrophobic	false
CBK	CG	ARG- 288	4.42	0	Hydrophobic	false
CBM	CG	ARG- 288	4.4	0	Hydrophobic	false
CAJ	CB	ARG- 288	3.97	0	Hydrophobic	false
CA	CB	SER- 289	3.94	0	Hydrophobic	false
CBM	CG2	ILE- 326	4.44	0	Hydrophobic	false
CBK	CD1	LEU- 330	3.95	0	Hydrophobic	false
CBM	CD1	LEU- 330	4.34	0	Hydrophobic	false
CBG	CG	LEU- 330	4.44	0	Hydrophobic	false
CAT	CD2	LEU- 330	4.34	0	Hydrophobic	false
CBH	CD2	LEU- 330	4.11	0	Hydrophobic	false
CBH	CE	MET- 334	4.07	0	Hydrophobic	false
CBI	CG1	VAL- 339	3.77	0	Hydrophobic	false
CAA	CG1	VAL- 339	4	0	Hydrophobic	false
CAN	CD1	ILE- 341	3.74	0	Hydrophobic	false
CAC	CG2	ILE- 341	3.46	0	Hydrophobic	false
CAG	CE	MET- 348	4.45	0	Hydrophobic	false
CAB	SD	MET- 348	3.88	0	Hydrophobic	false
CAO	CE	MET- 348	3.7	0	Hydrophobic	false
CAA	CD2	LEU- 353	4.29	0	Hydrophobic	false
CBI	CD1	LEU- 353	4.19	0	Hydrophobic	false
CAX	CB	PHE- 363	4.03	0	Hydrophobic	false
CBH	SD	MET- 364	3.55	0	Hydrophobic	false
CAX	SD	MET- 364	3.84	0	Hydrophobic	false
CAS	CG	LYS- 367	4.29	0	Hydrophobic	false
CBG	CG	LYS- 367	3.77	0	Hydrophobic	false
OXT	NE2	HIS- 449	2.96	151.42	H-Bond (Protein Donor)	false
OXT	OH	TYR- 473	3.32	155.57	H-Bond (Protein Donor)	false