scPDB - 2q5g entry

Protein Data Bank Entry:

PDB ID : 2q5g

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2007-06-01

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 delta
ID:	PPARD_HUMAN
AC:	Q03181
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:	39.143
Number of residues:	45
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.664	1204.875

% Hydrophobic	% Polar
58.82	41.18
According to VolSite

Ligand :

HET Code:	1FA
Formula:	C32H27F3N2O4S
Molecular weight:	592.628 g/mol
DrugBank ID:	-
Buried Surface Area:	63.52 %
Polar Surface area:	101.22 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-35.3538	10.8708	15.9883

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
C15	CB	MET- 228	3.88	0	Hydrophobic	false
F25	CD1	ILE- 249	4.01	0	Hydrophobic	false
F26	CD1	LEU- 255	3.38	0	Hydrophobic	false
F26	CG1	VAL- 281	3.48	0	Hydrophobic	false
C39	CE1	PHE- 282	3.8	0	Hydrophobic	false
F27	CB	ARG- 284	3.39	0	Hydrophobic	false
C37	SG	CYS- 285	4.31	0	Hydrophobic	false
C39	CB	CYS- 285	3.69	0	Hydrophobic	false
C23	SG	CYS- 285	3.51	0	Hydrophobic	false
C32	CB	CYS- 285	3.49	0	Hydrophobic	false
O41	NE2	GLN- 286	2.74	123	H-Bond (Protein Donor)	false
C19	SG	CYS- 287	4.04	0	Hydrophobic	false
C16	CB	CYS- 287	4.21	0	Hydrophobic	false
C12	CG2	THR- 292	3.7	0	Hydrophobic	false
S28	CG2	ILE- 326	4.38	0	Hydrophobic	false
C12	CE	MET- 329	3.81	0	Hydrophobic	false
C14	CB	MET- 329	4.45	0	Hydrophobic	false
S28	CD2	LEU- 330	3.63	0	Hydrophobic	false
C34	CD2	LEU- 330	4.12	0	Hydrophobic	false
C15	CG2	ILE- 333	3.8	0	Hydrophobic	false
C35	CD1	LEU- 339	3.67	0	Hydrophobic	false
C36	CD2	LEU- 339	3.87	0	Hydrophobic	false
C17	CD2	LEU- 339	3.95	0	Hydrophobic	false
C17	CG1	VAL- 341	3.4	0	Hydrophobic	false
C21	CG2	VAL- 348	3.74	0	Hydrophobic	false
C22	CG2	VAL- 348	3.74	0	Hydrophobic	false
F26	CE2	PHE- 352	4.42	0	Hydrophobic	false
C37	CB	ILE- 364	4.29	0	Hydrophobic	false
C39	CG2	ILE- 364	3.76	0	Hydrophobic	false
C36	CB	LYS- 367	4.18	0	Hydrophobic	false
C33	CG	LYS- 367	4.38	0	Hydrophobic	false
O42	NZ	LYS- 367	3.16	142.45	H-Bond (Protein Donor)	false
O42	NZ	LYS- 367	3.16	0	Ionic (Protein Cationic)	false
C36	CE2	PHE- 368	4.3	0	Hydrophobic	false
O42	NE2	HIS- 449	3.08	131.04	H-Bond (Protein Donor)	false
O41	NE2	HIS- 449	2.82	165.28	H-Bond (Protein Donor)	false