scPDB - 1k7l entry

Protein Data Bank Entry:

PDB ID : 1k7l

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2001-10-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.700	8.700	8.700	0.000	8.700	1

List of CHEMBLId :

CHEMBL410478

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
C	2 %
G	98 %

Ligand binding site composition:

B-Factor:	51.673
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.617	1329.750

% Hydrophobic	% Polar
62.94	37.06
According to VolSite

Ligand :

HET Code:	544
Formula:	C31H30N2O5
Molecular weight:	510.580 g/mol
DrugBank ID:	-
Buried Surface Area:	71.88 %
Polar Surface area:	109.07 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
41.2089	24.3599	15.9276

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
C3L	CD1	ILE- 241	4.32	0	Hydrophobic	false
C3K	CD1	LEU- 247	3.58	0	Hydrophobic	false
C3M	CD2	LEU- 254	4.17	0	Hydrophobic	false
C3J	CG1	ILE- 272	3.95	0	Hydrophobic	false
C1L	CG2	ILE- 272	3.68	0	Hydrophobic	false
C1B	CE2	PHE- 273	3.57	0	Hydrophobic	false
C1M	CB	PHE- 273	3.91	0	Hydrophobic	false
C3M	SG	CYS- 275	3.6	0	Hydrophobic	false
C3I	CB	CYS- 275	3.8	0	Hydrophobic	false
CA	CB	CYS- 276	4.26	0	Hydrophobic	false
C1B	CB	CYS- 276	4.13	0	Hydrophobic	false
C3E	SG	CYS- 276	3.7	0	Hydrophobic	false
C3A	SG	CYS- 276	4.32	0	Hydrophobic	false
CZ	SG	CYS- 276	3.68	0	Hydrophobic	false
C1H	SG	CYS- 276	4.01	0	Hydrophobic	false
CD2	CB	CYS- 276	3.7	0	Hydrophobic	false
C1B	CG	GLN- 277	3.93	0	Hydrophobic	false
CD2	CB	THR- 279	4.3	0	Hydrophobic	false
CE2	CG2	THR- 279	3.68	0	Hydrophobic	false
C3A	CG2	THR- 279	4.22	0	Hydrophobic	false
CD2	CB	SER- 280	4.48	0	Hydrophobic	false
O2	OG	SER- 280	2.9	168.68	H-Bond (Protein Donor)	false
O2	OH	TYR- 314	2.66	171.56	H-Bond (Protein Donor)	false
CB	CE1	TYR- 314	4.06	0	Hydrophobic	false
CB	CE1	PHE- 318	4.4	0	Hydrophobic	false
C3A	CD2	LEU- 321	4.49	0	Hydrophobic	false
CZ	CD1	LEU- 321	3.57	0	Hydrophobic	false
C3E	SD	MET- 330	3.93	0	Hydrophobic	false
C3B	CE	MET- 330	3.53	0	Hydrophobic	false
C3I	CB	VAL- 332	4.24	0	Hydrophobic	false
C3B	CG1	VAL- 332	4.18	0	Hydrophobic	false
C3N	CG2	VAL- 332	3.84	0	Hydrophobic	false
C3E	CG2	ILE- 339	4.41	0	Hydrophobic	false
C3J	CD1	ILE- 339	3.84	0	Hydrophobic	false
C3E	CD1	LEU- 344	4.39	0	Hydrophobic	false
C1J	CD2	LEU- 344	4.13	0	Hydrophobic	false
C1K	CD1	LEU- 347	3.63	0	Hydrophobic	false
C1K	CB	PHE- 351	4.19	0	Hydrophobic	false
C1I	CG2	ILE- 354	3.5	0	Hydrophobic	false
C1L	CD1	ILE- 354	3.63	0	Hydrophobic	false
C1J	CG	MET- 355	3.98	0	Hydrophobic	false
CD1	CE	MET- 355	3.29	0	Hydrophobic	false
C1I	CE	MET- 355	3.74	0	Hydrophobic	false
O1	NE2	HIS- 440	2.82	162.58	H-Bond (Protein Donor)	false