scPDB - 4a4w entry

Protein Data Bank Entry:

PDB ID : 4a4w

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-10-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.720	7.720	7.720	0.000	7.720	1

List of CHEMBLId :

CHEMBL2337127

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
B	100 %

Ligand binding site composition:

B-Factor:	40.060
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.403	1130.625

% Hydrophobic	% Polar
58.81	41.19
According to VolSite

Ligand :

HET Code:	YFB
Formula:	C26H31O4
Molecular weight:	407.522 g/mol
DrugBank ID:	-
Buried Surface Area:	66.09 %
Polar Surface area:	69.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-35.1721	-10.4662	-39.2509

Binding mode :

What is Poseview ?

2D View
3D View

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
CAD	CG2	ILE- 281	4.34	0	Hydrophobic	false
CAQ	SG	CYS- 285	4.41	0	Hydrophobic	false
CBB	SG	CYS- 285	4.03	0	Hydrophobic	false
CAA	SG	CYS- 285	3.44	0	Hydrophobic	false
CAB	CG	ARG- 288	3.71	0	Hydrophobic	false
CAC	CB	ARG- 288	3.53	0	Hydrophobic	false
CBD	CG	ARG- 288	3.42	0	Hydrophobic	false
CBA	CG	ARG- 288	3.58	0	Hydrophobic	false
OAE	CZ	ARG- 288	3.36	0	Ionic (Protein Cationic)	false
OAE	NH2	ARG- 288	3.23	130.18	H-Bond (Protein Donor)	false
OAE	NE	ARG- 288	2.64	168.93	H-Bond (Protein Donor)	false
CAT	CB	ALA- 292	4.09	0	Hydrophobic	false
CAK	CB	ALA- 292	3.49	0	Hydrophobic	false
CAK	CD1	ILE- 296	3.9	0	Hydrophobic	false
CAO	CG2	ILE- 326	4.16	0	Hydrophobic	false
CAA	CG2	ILE- 326	3.75	0	Hydrophobic	false
CAM	CG1	ILE- 326	4.08	0	Hydrophobic	false
CAT	CG2	ILE- 326	4.26	0	Hydrophobic	false
CAA	CE1	TYR- 327	4.09	0	Hydrophobic	false
CAL	CE	MET- 329	3.79	0	Hydrophobic	false
CAJ	SD	MET- 329	3.26	0	Hydrophobic	false
CAY	CB	MET- 329	3.79	0	Hydrophobic	false
CAA	CD2	LEU- 330	3.87	0	Hydrophobic	false
CAS	CB	LEU- 330	4.31	0	Hydrophobic	false
CBC	CD1	LEU- 330	3.49	0	Hydrophobic	false
CBD	CD1	LEU- 333	4.03	0	Hydrophobic	false
CAS	CD1	LEU- 333	4.33	0	Hydrophobic	false
CAD	CG1	VAL- 339	4.5	0	Hydrophobic	false
CAQ	CG2	VAL- 339	4.45	0	Hydrophobic	false
CAB	CB	ILE- 341	3.97	0	Hydrophobic	false
CAR	CG2	ILE- 341	4.11	0	Hydrophobic	false
CAD	CG2	ILE- 341	4.45	0	Hydrophobic	false
CAD	SD	MET- 348	4.24	0	Hydrophobic	false
CAD	CD2	LEU- 353	4.23	0	Hydrophobic	false
CAQ	CE	MET- 364	4.45	0	Hydrophobic	false