scPDB - 4ema entry

Protein Data Bank Entry:

PDB ID : 4ema

Resolution :2.540 Å

Experimental Method : X-ray

Deposition Date : 2012-04-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.300	7.280	7.310	0.730	8.240	19

List of CHEMBLId :

CHEMBL121

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:	54.083
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.377	749.250

% Hydrophobic	% Polar
60.81	39.19
According to VolSite

Ligand :

HET Code:	BRL
Formula:	C18H18N3O3S
Molecular weight:	356.419 g/mol
DrugBank ID:	DB00412
Buried Surface Area:	67.66 %
Polar Surface area:	98.9 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
14.7844	7.082	44.5036

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
S1	CB	CYS- 285	4.04	0	Hydrophobic	false
C16	SG	CYS- 285	3.78	0	Hydrophobic	false
C11	SG	CYS- 285	3.59	0	Hydrophobic	false
C14	SG	CYS- 285	3.92	0	Hydrophobic	false
C12	CB	CYS- 285	4.11	0	Hydrophobic	false
S1	CG	GLN- 286	4.42	0	Hydrophobic	false
C9	CB	ARG- 288	4.33	0	Hydrophobic	false
C14	CG	ARG- 288	4.3	0	Hydrophobic	false
C21	CB	ARG- 288	4.47	0	Hydrophobic	false
C22	CG	ARG- 288	4.45	0	Hydrophobic	false
O4	OG	SER- 289	2.58	154.62	H-Bond (Protein Donor)	false
C5	CB	SER- 289	3.83	0	Hydrophobic	false
O4	NE2	HIS- 323	2.89	140.55	H-Bond (Protein Donor)	false
C8	CG2	ILE- 326	4.14	0	Hydrophobic	false
C6	CE1	TYR- 327	4.19	0	Hydrophobic	false
C9	CD1	LEU- 330	4.3	0	Hydrophobic	false
C10	CD2	LEU- 330	3.9	0	Hydrophobic	false
C14	CD1	LEU- 330	3.93	0	Hydrophobic	false
C15	CG1	VAL- 339	4.33	0	Hydrophobic	false
C16	CG1	VAL- 339	3.97	0	Hydrophobic	false
C15	CG2	ILE- 341	4.03	0	Hydrophobic	false
C16	CG2	ILE- 341	4.46	0	Hydrophobic	false
C21	CB	ILE- 341	4.43	0	Hydrophobic	false
C22	CG2	ILE- 341	3.87	0	Hydrophobic	false
C16	SD	MET- 348	4.35	0	Hydrophobic	false
C16	CD1	LEU- 353	4.23	0	Hydrophobic	false
C16	CE	MET- 364	4.25	0	Hydrophobic	false
C11	SD	MET- 364	3.51	0	Hydrophobic	false
O2	NE2	HIS- 449	2.71	157.91	H-Bond (Protein Donor)	false