scPDB - 4bcr entry

Protein Data Bank Entry:

PDB ID : 4bcr

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-10-02

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:	39.556
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.839	715.500

% Hydrophobic	% Polar
62.26	37.74
According to VolSite

Ligand :

HET Code:	WY1
Formula:	C14H13ClN3O2S
Molecular weight:	322.790 g/mol
DrugBank ID:	-
Buried Surface Area:	68.29 %
Polar Surface area:	103.24 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-13.0109	-4.07152	0.786143

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
SAN	CE1	PHE- 273	3.99	0	Hydrophobic	false
NAM	O	CYS- 276	3.38	121.69	H-Bond (Ligand Donor)	false
SAN	CB	CYS- 276	3.88	0	Hydrophobic	false
CAJ	CG	GLN- 277	3.98	0	Hydrophobic	false
CAT	CB	THR- 279	4.06	0	Hydrophobic	false
CAP	CG2	THR- 279	3.56	0	Hydrophobic	false
NAM	OG	SER- 280	3.05	140.15	H-Bond (Ligand Donor)	false
CAB	CB	THR- 283	4.27	0	Hydrophobic	false
OAC	OH	TYR- 314	2.86	163.24	H-Bond (Protein Donor)	false
CAB	CG2	ILE- 317	3.51	0	Hydrophobic	false
CL6	CE1	PHE- 318	3.65	0	Hydrophobic	false
C5	CD2	LEU- 321	3.97	0	Hydrophobic	false
CL6	CD2	LEU- 321	3.86	0	Hydrophobic	false
CAF	CD1	LEU- 321	3.43	0	Hydrophobic	false
CAF	CE	MET- 330	3.45	0	Hydrophobic	false
CL6	CG2	ILE- 354	4.29	0	Hydrophobic	false
SAN	CG2	ILE- 354	4.05	0	Hydrophobic	false
C5	CE	MET- 355	3.33	0	Hydrophobic	false
CL6	CE	MET- 355	3.43	0	Hydrophobic	false
CAH	CE	MET- 355	3.88	0	Hydrophobic	false
CL6	CD	LYS- 358	3.29	0	Hydrophobic	false
OAD	NE2	HIS- 440	3.21	163.66	H-Bond (Protein Donor)	false
OAD	OH	TYR- 464	2.89	131.87	H-Bond (Protein Donor)	false