scPDB - 1pqc entry

Protein Data Bank Entry:

PDB ID : 1pqc

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2003-06-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.990	6.990	6.990	0.000	6.990	1

List of CHEMBLId :

CHEMBL62136

Binding Site :

Uniprot Annotation

Name:	Oxysterols receptor LXR-beta
ID:	NR1H2_HUMAN
AC:	P55055
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
D	100 %

Ligand binding site composition:

B-Factor:	22.416
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.331	982.125

% Hydrophobic	% Polar
57.73	42.27
According to VolSite

Ligand :

HET Code:	444
Formula:	C17H12F9NO3S
Molecular weight:	481.333 g/mol
DrugBank ID:	DB07080
Buried Surface Area:	79.08 %
Polar Surface area:	65.98 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
28.5863	114.18	82.5493

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
F35	CE1	PHE- 268	4.4	0	Hydrophobic	false
F41	CE1	PHE- 268	3.69	0	Hydrophobic	false
F39	CB	PHE- 271	4.15	0	Hydrophobic	false
C05	CE2	PHE- 271	3.4	0	Hydrophobic	false
F41	CG2	THR- 272	3.76	0	Hydrophobic	false
C05	CD1	LEU- 274	3.62	0	Hydrophobic	false
F40	CB	ALA- 275	3.63	0	Hydrophobic	false
C25	CB	ALA- 275	4.35	0	Hydrophobic	false
F22	CD1	ILE- 309	4.29	0	Hydrophobic	false
F20	CD1	ILE- 309	4.4	0	Hydrophobic	false
C24	CD1	ILE- 309	3.69	0	Hydrophobic	false
F20	CB	MET- 312	3.51	0	Hydrophobic	false
C24	CE	MET- 312	3.66	0	Hydrophobic	false
F21	CD2	LEU- 313	3.6	0	Hydrophobic	false
C16	CG2	THR- 316	4.33	0	Hydrophobic	false
F21	CG2	THR- 316	3.22	0	Hydrophobic	false
F20	CB	THR- 316	3.97	0	Hydrophobic	false
C03	CG2	ILE- 327	4.39	0	Hydrophobic	false
C03	CB	PHE- 329	4.24	0	Hydrophobic	false
F35	CD2	LEU- 345	3.43	0	Hydrophobic	false
F22	CZ	PHE- 349	3.56	0	Hydrophobic	false
F37	CE2	PHE- 349	3.68	0	Hydrophobic	false
F22	CD1	ILE- 353	4.26	0	Hydrophobic	false
F21	CG2	ILE- 353	3.52	0	Hydrophobic	false
O42	NE2	HIS- 435	2.56	176.05	H-Bond (Ligand Donor)	false
F37	CG	GLN- 438	3.48	0	Hydrophobic	false
F36	CG1	VAL- 439	4.13	0	Hydrophobic	false
F36	CD1	LEU- 442	4.11	0	Hydrophobic	false
F36	CD2	LEU- 449	4.46	0	Hydrophobic	false
C38	CD2	LEU- 449	4.35	0	Hydrophobic	false
F40	CD1	LEU- 453	3.91	0	Hydrophobic	false
C33	CZ3	TRP- 457	4.41	0	Hydrophobic	false
F40	CZ3	TRP- 457	4.09	0	Hydrophobic	false