scPDB - 2znn entry

Protein Data Bank Entry:

PDB ID : 2znn

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2008-04-30

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:	21.105
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.852	1171.125

% Hydrophobic	% Polar
66.57	33.43
According to VolSite

Ligand :

HET Code:	S44
Formula:	C32H40NO4
Molecular weight:	502.664 g/mol
DrugBank ID:	-
Buried Surface Area:	67.59 %
Polar Surface area:	78.46 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	6
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
10.9452	4.70157	-7.70708

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
C22	CD1	ILE- 241	4.02	0	Hydrophobic	false
C23	CG1	ILE- 241	4.3	0	Hydrophobic	false
C23	CD1	LEU- 247	3.49	0	Hydrophobic	false
C22	CB	ALA- 250	3.97	0	Hydrophobic	false
C28	CG	GLU- 251	3.78	0	Hydrophobic	false
C29	CD1	LEU- 254	3.91	0	Hydrophobic	false
C28	CG2	VAL- 255	3.71	0	Hydrophobic	false
C4	CE1	PHE- 273	3.51	0	Hydrophobic	false
C16	CB	CYS- 275	4.01	0	Hydrophobic	false
C25	CB	CYS- 275	3.85	0	Hydrophobic	false
C28	SG	CYS- 275	3.83	0	Hydrophobic	false
C26	SG	CYS- 275	4.18	0	Hydrophobic	false
C3	CB	CYS- 276	3.72	0	Hydrophobic	false
C7	CB	CYS- 276	3.85	0	Hydrophobic	false
C8	SG	CYS- 276	3.97	0	Hydrophobic	false
C19	SG	CYS- 276	4.15	0	Hydrophobic	false
C4	CG	GLN- 277	3.59	0	Hydrophobic	false
C15	CG2	THR- 279	3.3	0	Hydrophobic	false
O33	OG	SER- 280	2.55	160.73	H-Bond (Protein Donor)	false
O33	OH	TYR- 314	2.74	165.79	H-Bond (Protein Donor)	false
O34	OH	TYR- 314	3.34	120.06	H-Bond (Protein Donor)	false
C5	CE2	TYR- 314	4.06	0	Hydrophobic	false
C5	CE1	PHE- 318	4.03	0	Hydrophobic	false
C30	CD2	LEU- 321	3.59	0	Hydrophobic	false
C9	CD2	LEU- 321	4.07	0	Hydrophobic	false
C30	SD	MET- 330	3.41	0	Hydrophobic	false
C17	CB	VAL- 332	4.03	0	Hydrophobic	false
C19	CG1	VAL- 332	3.65	0	Hydrophobic	false
C21	CG2	VAL- 332	3.47	0	Hydrophobic	false
C26	CB	ALA- 333	4.26	0	Hydrophobic	false
C31	CD1	LEU- 344	4.15	0	Hydrophobic	false
C11	CG2	ILE- 354	3.61	0	Hydrophobic	false
C10	SD	MET- 355	4.41	0	Hydrophobic	false
C31	SD	MET- 355	3.53	0	Hydrophobic	false
C32	CB	MET- 355	3.91	0	Hydrophobic	false
C32	CB	LYS- 358	3.8	0	Hydrophobic	false
C32	CE2	PHE- 359	3.36	0	Hydrophobic	false
O34	NE2	HIS- 440	2.81	170.72	H-Bond (Protein Donor)	false
O34	OH	TYR- 464	2.71	159.57	H-Bond (Protein Donor)	false