scPDB - 2i4j entry

Protein Data Bank Entry:

PDB ID : 2i4j

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-08-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.160	6.710	6.820	0.380	7.060	4

List of CHEMBLId :

CHEMBL479207

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:	40.467
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.458	1231.875

% Hydrophobic	% Polar
61.64	38.36
According to VolSite

Ligand :

HET Code:	DRJ
Formula:	C27H35N2O4
Molecular weight:	451.578 g/mol
DrugBank ID:	-
Buried Surface Area:	70.98 %
Polar Surface area:	78.63 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
16.8409	16.6439	15.0886

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
CAA	CE1	PHE- 226	3.28	0	Hydrophobic	false
CAO	CZ	PHE- 282	4.12	0	Hydrophobic	false
CAM	CB	CYS- 285	4.45	0	Hydrophobic	false
CAG	SG	CYS- 285	4.1	0	Hydrophobic	false
CAH	CB	CYS- 285	3.9	0	Hydrophobic	false
CAC	CG	GLN- 286	4.15	0	Hydrophobic	false
CAV	CG	ARG- 288	4.17	0	Hydrophobic	false
CAU	CG	ARG- 288	3.66	0	Hydrophobic	false
CAC	CB	SER- 289	3.8	0	Hydrophobic	false
CAK	CB	SER- 289	3.87	0	Hydrophobic	false
CAA	CB	ALA- 292	4.2	0	Hydrophobic	false
CAP	CB	ALA- 292	3.62	0	Hydrophobic	false
CAN	CD1	ILE- 296	3.71	0	Hydrophobic	false
CAA	CG1	ILE- 296	3.57	0	Hydrophobic	false
OAD	NE2	HIS- 323	2.57	161.92	H-Bond (Protein Donor)	false
CAA	CG2	ILE- 325	4.33	0	Hydrophobic	false
CAS	CG2	ILE- 326	4.1	0	Hydrophobic	false
CAQ	CG2	ILE- 326	3.87	0	Hydrophobic	false
CAN	CG1	ILE- 326	3.98	0	Hydrophobic	false
CAI	CG2	ILE- 326	3.76	0	Hydrophobic	false
CAN	SD	MET- 329	3.83	0	Hydrophobic	false
CAA	CE	MET- 329	3.57	0	Hydrophobic	false
CAP	CB	MET- 329	3.87	0	Hydrophobic	false
CAT	CD2	LEU- 330	4.05	0	Hydrophobic	false
CAU	CD1	LEU- 330	3.73	0	Hydrophobic	false
CAG	CG1	VAL- 339	4.05	0	Hydrophobic	false
CAL	CG1	VAL- 339	3.32	0	Hydrophobic	false
CAL	CB	ILE- 341	4.28	0	Hydrophobic	false
CAF	CG2	ILE- 341	3.24	0	Hydrophobic	false
CAG	SD	MET- 348	4.25	0	Hydrophobic	false
CAF	CB	MET- 348	4.31	0	Hydrophobic	false
CAG	CD1	LEU- 353	4.11	0	Hydrophobic	false
CAH	SD	MET- 364	4.17	0	Hydrophobic	false
CAM	CE	MET- 364	3.96	0	Hydrophobic	false
CAB	CD2	LEU- 453	3.38	0	Hydrophobic	false
CAO	CD1	LEU- 453	3.5	0	Hydrophobic	false
CAB	CD1	LEU- 465	3.23	0	Hydrophobic	false
CAB	CD1	LEU- 469	3.95	0	Hydrophobic	false
CAC	CD1	LEU- 469	3.51	0	Hydrophobic	false
CAB	CE2	TYR- 473	3.92	0	Hydrophobic	false