scPDB - 2znp entry

Protein Data Bank Entry:

PDB ID : 2znp

Resolution :3.000 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 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:	34.758
Number of residues:	42
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.741	975.375

% Hydrophobic	% Polar
58.48	41.52
According to VolSite

Ligand :

HET Code:	K55
Formula:	C24H26F4NO4
Molecular weight:	468.461 g/mol
DrugBank ID:	-
Buried Surface Area:	79.33 %
Polar Surface area:	78.46 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
19.6938	-39.1323	9.95736

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
F30	CD1	ILE- 249	4.15	0	Hydrophobic	false
F30	CD1	LEU- 255	4.47	0	Hydrophobic	false
F31	CD1	LEU- 255	4.26	0	Hydrophobic	false
F32	CD1	LEU- 255	4.21	0	Hydrophobic	false
F30	CH2	TRP- 264	3.86	0	Hydrophobic	false
F31	CG1	VAL- 281	3.83	0	Hydrophobic	false
C4	CE1	PHE- 282	3.33	0	Hydrophobic	false
C18	CB	ARG- 284	3.57	0	Hydrophobic	false
F32	CB	ARG- 284	3.25	0	Hydrophobic	false
C4	CB	CYS- 285	3.94	0	Hydrophobic	false
C7	CB	CYS- 285	3.54	0	Hydrophobic	false
C8	SG	CYS- 285	3.76	0	Hydrophobic	false
C14	SG	CYS- 285	3.65	0	Hydrophobic	false
F29	SG	CYS- 285	3.37	0	Hydrophobic	false
C3	CG	GLN- 286	3.74	0	Hydrophobic	false
O26	OG1	THR- 289	2.68	156.71	H-Bond (Protein Donor)	false
C2	CB	THR- 289	4.42	0	Hydrophobic	false
O26	NE2	HIS- 323	2.59	146.67	H-Bond (Protein Donor)	false
C9	CD2	LEU- 330	3.76	0	Hydrophobic	false
C21	CD2	LEU- 330	4.05	0	Hydrophobic	false
C24	CG	LEU- 330	3.5	0	Hydrophobic	false
C24	CG2	VAL- 334	3.4	0	Hydrophobic	false
C22	CD2	LEU- 339	4.19	0	Hydrophobic	false
C24	CB	LEU- 339	3.87	0	Hydrophobic	false
F29	CD2	LEU- 339	3.71	0	Hydrophobic	false
C14	CD1	LEU- 339	3.97	0	Hydrophobic	false
F30	CG1	VAL- 341	4.08	0	Hydrophobic	false
C19	CG1	VAL- 341	3.96	0	Hydrophobic	false
C18	CG1	VAL- 341	3.8	0	Hydrophobic	false
F31	CG1	VAL- 348	3.59	0	Hydrophobic	false
F30	CG2	VAL- 348	3.34	0	Hydrophobic	false
C16	CD1	LEU- 353	4.33	0	Hydrophobic	false
F31	CD1	LEU- 353	4.24	0	Hydrophobic	false
F29	CD2	LEU- 353	3.58	0	Hydrophobic	false
C4	CD1	ILE- 363	3.71	0	Hydrophobic	false
C11	CD1	ILE- 363	4.34	0	Hydrophobic	false
C21	CD1	ILE- 364	4.09	0	Hydrophobic	false
C22	CG2	ILE- 364	4.27	0	Hydrophobic	false
F29	CD1	ILE- 364	4.23	0	Hydrophobic	false
C10	CD1	ILE- 364	4.25	0	Hydrophobic	false
C10	CG	LYS- 367	3.45	0	Hydrophobic	false
C21	CB	LYS- 367	3.45	0	Hydrophobic	false
C22	CE2	PHE- 368	3.85	0	Hydrophobic	false
C23	CZ	PHE- 368	3.88	0	Hydrophobic	false
O25	NE2	HIS- 449	2.74	152	H-Bond (Protein Donor)	false
C4	CE	MET- 453	4.13	0	Hydrophobic	false
C3	CD1	LEU- 469	3.92	0	Hydrophobic	false
O25	OH	TYR- 473	3.05	143.36	H-Bond (Protein Donor)	false