scPDB - 4xuh entry

Protein Data Bank Entry:

PDB ID : 4xuh

Resolution :2.220 Å

Experimental Method : X-ray

Deposition Date : 2015-01-25

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:	61.936
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.631	1258.875

% Hydrophobic	% Polar
65.68	34.32
According to VolSite

Ligand :

HET Code:	SFI
Formula:	C20H16FO2S
Molecular weight:	339.403 g/mol
DrugBank ID:	-
Buried Surface Area:	52.97 %
Polar Surface area:	65.42 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
16.8637	11.2417	8.04242

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
C17	CD2	LEU- 255	4.01	0	Hydrophobic	false
C19	CD2	LEU- 255	4.14	0	Hydrophobic	false
C20	CB	GLU- 259	3.69	0	Hydrophobic	false
C10	CD1	PHE- 264	3.98	0	Hydrophobic	false
C20	CE2	PHE- 264	3.86	0	Hydrophobic	false
C17	CZ	PHE- 264	3.36	0	Hydrophobic	false
C18	CB	ARG- 280	4.01	0	Hydrophobic	false
C8	CG2	ILE- 281	3.79	0	Hydrophobic	false
C16	CG1	ILE- 281	3.67	0	Hydrophobic	false
C11	SG	CYS- 285	3.46	0	Hydrophobic	false
C12	SG	CYS- 285	3.54	0	Hydrophobic	false
C6	CB	ARG- 288	3.83	0	Hydrophobic	false
F	CD1	LEU- 330	4.21	0	Hydrophobic	false
F	CG1	VAL- 339	4.26	0	Hydrophobic	false
C12	CG1	VAL- 339	4.42	0	Hydrophobic	false
C15	CD1	ILE- 341	4.28	0	Hydrophobic	false
C4	CG2	ILE- 341	3.67	0	Hydrophobic	false
O1	N	SER- 342	2.97	139.77	H-Bond (Protein Donor)	false
O2	N	SER- 342	3.31	155.52	H-Bond (Protein Donor)	false
C8	SD	MET- 348	4.21	0	Hydrophobic	false
C15	CE	MET- 348	4.25	0	Hydrophobic	false
F	CE	MET- 364	3.74	0	Hydrophobic	false