scPDB - 2hwr entry

Protein Data Bank Entry:

PDB ID : 2hwr

Resolution :2.340 Å

Experimental Method : X-ray

Deposition Date : 2006-08-01

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:	45.256
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.624	1269.000

% Hydrophobic	% Polar
59.84	40.16
According to VolSite

Ligand :

HET Code:	DRD
Formula:	C35H34NO5
Molecular weight:	548.648 g/mol
DrugBank ID:	-
Buried Surface Area:	64.84 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
37.2493	-6.14246	39.1627

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
CAX	CD1	LEU- 255	3.73	0	Hydrophobic	false
CAX	CG	GLU- 259	4.11	0	Hydrophobic	false
CAW	CG	ARG- 280	4.46	0	Hydrophobic	false
CBH	CG2	ILE- 281	4.46	0	Hydrophobic	false
CBI	CG2	ILE- 281	4.03	0	Hydrophobic	false
CAW	CG1	ILE- 281	4.03	0	Hydrophobic	false
CAK	CZ	PHE- 282	3.4	0	Hydrophobic	false
CBM	SG	CYS- 285	4.21	0	Hydrophobic	false
CAC	SG	CYS- 285	4.1	0	Hydrophobic	false
CAL	CB	CYS- 285	4.07	0	Hydrophobic	false
CAR	SG	CYS- 285	3.99	0	Hydrophobic	false
CAP	CB	CYS- 285	3.85	0	Hydrophobic	false
CBI	SG	CYS- 285	3.94	0	Hydrophobic	false
CAL	CG	GLN- 286	3.61	0	Hydrophobic	false
CBG	CB	ARG- 288	4.1	0	Hydrophobic	false
CBN	CG	ARG- 288	3.45	0	Hydrophobic	false
CAL	CB	SER- 289	4.41	0	Hydrophobic	false
OAI	OG	SER- 289	3.18	165.67	H-Bond (Protein Donor)	false
OAI	NE2	HIS- 323	2.82	150.88	H-Bond (Protein Donor)	false
CBL	CD1	LEU- 330	4.24	0	Hydrophobic	false
CAB	CD2	LEU- 330	3.71	0	Hydrophobic	false
CAB	CE	MET- 334	4.29	0	Hydrophobic	false
CBJ	CG1	VAL- 339	4.12	0	Hydrophobic	false
CBD	CB	ILE- 341	4.42	0	Hydrophobic	false
CAV	CD1	ILE- 341	3.63	0	Hydrophobic	false
CBH	CD1	ILE- 341	4.15	0	Hydrophobic	false
CBE	CG2	ILE- 341	3.73	0	Hydrophobic	false
CBI	SD	MET- 348	4.03	0	Hydrophobic	false
CAY	CE	MET- 348	3.95	0	Hydrophobic	false
CAR	CB	PHE- 363	3.85	0	Hydrophobic	false
CAA	SD	MET- 364	3.99	0	Hydrophobic	false
CAR	CE	MET- 364	3.66	0	Hydrophobic	false
CAA	CG	LYS- 367	3.73	0	Hydrophobic	false
OAJ	NE2	HIS- 449	3.4	158.13	H-Bond (Protein Donor)	false
CAK	CD1	LEU- 453	4.46	0	Hydrophobic	false
CAL	CD1	LEU- 469	4.29	0	Hydrophobic	false
OAJ	OH	TYR- 473	3.08	129.21	H-Bond (Protein Donor)	false