scPDB - 4l96 entry

Protein Data Bank Entry:

PDB ID : 4l96

Resolution :2.380 Å

Experimental Method : X-ray

Deposition Date : 2013-06-18

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:	33.588
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.223	877.500

% Hydrophobic	% Polar
53.08	46.92
According to VolSite

Ligand :

HET Code:	LRG
Formula:	C21H17O3
Molecular weight:	317.358 g/mol
DrugBank ID:	DB08121
Buried Surface Area:	65.61 %
Polar Surface area:	49.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
39.0114	38.6158	7.3835

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
CAV	CB	PHE- 282	3.65	0	Hydrophobic	false
CAV	CB	PHE- 282	3.65	0	Hydrophobic	false
CAX	CB	CYS- 285	4.27	0	Hydrophobic	false
CAF	SG	CYS- 285	3.62	0	Hydrophobic	false
CAI	CB	CYS- 285	4.07	0	Hydrophobic	false
CAU	CB	CYS- 285	3.77	0	Hydrophobic	false
CAL	CB	GLN- 286	4.3	0	Hydrophobic	false
CAP	CB	GLN- 286	4.08	0	Hydrophobic	false
CAE	CG	ARG- 288	4.06	0	Hydrophobic	false
OAB	OG	SER- 289	2.62	161.62	H-Bond (Protein Donor)	false
CAI	CG2	ILE- 326	3.88	0	Hydrophobic	false
CAQ	CE1	TYR- 327	4.23	0	Hydrophobic	false
CAC	CD2	LEU- 330	4.23	0	Hydrophobic	false
CAF	CE	MET- 364	4.4	0	Hydrophobic	false
OAA	NE2	HIS- 449	3.19	140.58	H-Bond (Protein Donor)	false
OAR	NE2	HIS- 449	2.99	133.6	H-Bond (Protein Donor)	false
CAK	CD2	LEU- 453	4.03	0	Hydrophobic	false
CAO	CD2	LEU- 453	4.06	0	Hydrophobic	false
CAK	CB	PRO- 467	4.23	0	Hydrophobic	false