scPDB - 4f9m entry

Protein Data Bank Entry:

PDB ID : 4f9m

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-05-19

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:	34.391
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.539	1026.000

% Hydrophobic	% Polar
59.87	40.13
According to VolSite

Ligand :

HET Code:	FCM
Formula:	C30H25FNO7
Molecular weight:	530.520 g/mol
DrugBank ID:	-
Buried Surface Area:	64.91 %
Polar Surface area:	124.99 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
12.4345	48.1213	60.6304

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
C19	CB	ILE- 262	3.95	0	Hydrophobic	false
C16	CG	LYS- 263	3.79	0	Hydrophobic	false
C19	CG	LYS- 263	4.18	0	Hydrophobic	false
O17	NZ	LYS- 263	3.4	126.34	H-Bond (Protein Donor)	false
C12	CG2	ILE- 281	4.36	0	Hydrophobic	false
C36	CG2	ILE- 281	3.53	0	Hydrophobic	false
C11	SG	CYS- 285	4.09	0	Hydrophobic	false
C36	SG	CYS- 285	3.28	0	Hydrophobic	false
C29	SG	CYS- 285	3.97	0	Hydrophobic	false
C30	SG	CYS- 285	3.74	0	Hydrophobic	false
C26	CB	CYS- 285	3.89	0	Hydrophobic	false
C8	CB	ARG- 288	4.48	0	Hydrophobic	false
C39	CG	ARG- 288	3.53	0	Hydrophobic	false
C37	CB	SER- 289	4.24	0	Hydrophobic	false
C39	CG2	ILE- 326	3.8	0	Hydrophobic	false
C25	CD1	LEU- 330	3.93	0	Hydrophobic	false
C34	CD1	LEU- 330	4.18	0	Hydrophobic	false
C29	CD2	LEU- 330	3.71	0	Hydrophobic	false
C33	CE	MET- 334	3.55	0	Hydrophobic	false
C33	CG1	VAL- 339	4.11	0	Hydrophobic	false
C19	CD1	ILE- 341	4.43	0	Hydrophobic	false
C13	CD1	ILE- 341	4.24	0	Hydrophobic	false
C11	CG2	ILE- 341	3.54	0	Hydrophobic	false
C36	SD	MET- 348	3.89	0	Hydrophobic	false
C12	CE	MET- 348	3.91	0	Hydrophobic	false
C33	CD1	LEU- 353	4.03	0	Hydrophobic	false
C36	CD2	LEU- 353	3.8	0	Hydrophobic	false
F38	CZ	PHE- 363	3.91	0	Hydrophobic	false
C32	SD	MET- 364	3.93	0	Hydrophobic	false
C32	CB	LYS- 367	4.04	0	Hydrophobic	false
F38	CG	LYS- 367	3.58	0	Hydrophobic	false