scPDB - 2p54 entry

Protein Data Bank Entry:

PDB ID : 2p54

Resolution :1.790 Å

Experimental Method : X-ray

Deposition Date : 2007-03-14

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 alpha
ID:	PPARA_HUMAN
AC:	Q07869
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:	19.682
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.627	337.500

% Hydrophobic	% Polar
71.00	29.00
According to VolSite

Ligand :

HET Code:	735
Formula:	C23H20F3N2O4S
Molecular weight:	477.476 g/mol
DrugBank ID:	DB07215
Buried Surface Area:	71.5 %
Polar Surface area:	119.59 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
13.7566	39.4499	28.0123

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
C28	CD1	ILE- 241	4.01	0	Hydrophobic	false
F33	CD1	ILE- 241	3.41	0	Hydrophobic	false
F31	CD1	LEU- 247	4.1	0	Hydrophobic	false
F31	CB	ALA- 250	4.42	0	Hydrophobic	false
F33	CB	ALA- 250	3.89	0	Hydrophobic	false
F31	CG	GLU- 251	3.63	0	Hydrophobic	false
F32	CB	LEU- 254	4.14	0	Hydrophobic	false
F33	CD2	LEU- 254	4.03	0	Hydrophobic	false
F32	CG2	VAL- 255	3.39	0	Hydrophobic	false
C17	CZ	PHE- 273	3.7	0	Hydrophobic	false
F32	SG	CYS- 275	4.06	0	Hydrophobic	false
C25	CB	CYS- 275	3.73	0	Hydrophobic	false
C1	SG	CYS- 276	3.85	0	Hydrophobic	false
S5	SG	CYS- 276	4.13	0	Hydrophobic	false
C12	SG	CYS- 276	3.54	0	Hydrophobic	false
C18	CB	CYS- 276	3.83	0	Hydrophobic	false
C13	CB	CYS- 276	3.65	0	Hydrophobic	false
C18	CG	GLN- 277	3.82	0	Hydrophobic	false
S5	CB	THR- 279	4.03	0	Hydrophobic	false
C18	CB	SER- 280	4.42	0	Hydrophobic	false
O20	OG	SER- 280	2.88	124.65	H-Bond (Protein Donor)	false
O20	OH	TYR- 314	2.53	139.21	H-Bond (Protein Donor)	false
C1	SD	MET- 330	4.04	0	Hydrophobic	false
S5	CG1	VAL- 332	3.97	0	Hydrophobic	false
C24	CG1	VAL- 332	3.8	0	Hydrophobic	false
C25	CB	VAL- 332	3.46	0	Hydrophobic	false
C29	CG2	VAL- 332	4.46	0	Hydrophobic	false
F33	CG2	VAL- 332	4.42	0	Hydrophobic	false
C26	CG2	VAL- 332	3.89	0	Hydrophobic	false
C26	CB	ALA- 333	4.36	0	Hydrophobic	false
C1	CG2	ILE- 339	4.47	0	Hydrophobic	false
C29	CD1	ILE- 339	4.13	0	Hydrophobic	false
C1	CD2	LEU- 344	4.04	0	Hydrophobic	false
C13	CG2	ILE- 354	3.62	0	Hydrophobic	false
C1	CG	MET- 355	3.84	0	Hydrophobic	false
C12	SD	MET- 355	3.67	0	Hydrophobic	false
O21	NE2	HIS- 440	2.8	165.73	H-Bond (Protein Donor)	false
C17	CG2	VAL- 444	3.94	0	Hydrophobic	false
C17	CD2	LEU- 456	4.39	0	Hydrophobic	false
C18	CD1	LEU- 460	4.42	0	Hydrophobic	false
O21	OH	TYR- 464	2.56	147.71	H-Bond (Protein Donor)	false