scPDB - 4qe6 entry

Protein Data Bank Entry:

PDB ID : 4qe6

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2014-05-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bile acid receptor
ID:	NR1H4_HUMAN
AC:	Q96RI1
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:	35.078
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.551	958.500

% Hydrophobic	% Polar
61.27	38.73
According to VolSite

Ligand :

HET Code:	JN3
Formula:	C24H39O4
Molecular weight:	391.564 g/mol
DrugBank ID:	DB06777
Buried Surface Area:	67.59 %
Polar Surface area:	80.59 Å2

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

Mass center Coordinates

X	Y	Z
11.3102	-14.1715	12.5005

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
C23	CE	MET- 265	4.16	0	Hydrophobic	false
C18	CD2	LEU- 287	4.13	0	Hydrophobic	false
C19	CD1	LEU- 287	4.2	0	Hydrophobic	false
C18	CE	MET- 290	4.19	0	Hydrophobic	false
C20	CE	MET- 290	4.12	0	Hydrophobic	false
C21	CB	MET- 290	3.91	0	Hydrophobic	false
C23	CE	MET- 290	4.17	0	Hydrophobic	false
C12	CB	ALA- 291	3.98	0	Hydrophobic	false
C21	CB	HIS- 294	3.64	0	Hydrophobic	false
C4	SD	MET- 328	4.21	0	Hydrophobic	false
C11	SD	MET- 328	4.33	0	Hydrophobic	false
C12	CG	MET- 328	4.03	0	Hydrophobic	false
C2	CE	MET- 328	3.69	0	Hydrophobic	false
C9	SD	MET- 328	3.85	0	Hydrophobic	false
C22	CG	ARG- 331	4.09	0	Hydrophobic	false
O25	NE	ARG- 331	3.24	170.84	H-Bond (Protein Donor)	false
O26	NH2	ARG- 331	3.14	141.25	H-Bond (Protein Donor)	false
O26	NE	ARG- 331	3.44	134.27	H-Bond (Protein Donor)	false
O26	CZ	ARG- 331	3.7	0	Ionic (Protein Cationic)	false
C7	CB	SER- 332	4.47	0	Hydrophobic	false
C15	CB	SER- 332	4.01	0	Hydrophobic	false
O7	OG	SER- 332	2.88	151.74	H-Bond (Ligand Donor)	false
C16	CD1	ILE- 335	3.99	0	Hydrophobic	false
C22	CD1	ILE- 335	3.91	0	Hydrophobic	false
C15	CE2	PHE- 336	4.26	0	Hydrophobic	false
C6	CG2	ILE- 352	3.95	0	Hydrophobic	false
C15	CD1	ILE- 352	4.48	0	Hydrophobic	false
C19	CG1	ILE- 352	4.32	0	Hydrophobic	false
C7	CD1	ILE- 352	4.1	0	Hydrophobic	false
C1	CD1	ILE- 357	4.48	0	Hydrophobic	false
C5	CD1	ILE- 357	4.45	0	Hydrophobic	false
C19	CD1	ILE- 357	4.13	0	Hydrophobic	false
O3	OH	TYR- 361	2.78	155.46	H-Bond (Ligand Donor)	false
C3	CE2	TYR- 361	3.92	0	Hydrophobic	false
C7	CE2	TYR- 369	4.49	0	Hydrophobic	false
O7	OH	TYR- 369	2.86	139.67	H-Bond (Protein Donor)	false
O3	ND1	HIS- 447	2.97	159.57	H-Bond (Protein Donor)	false
C3	CE	MET- 450	4.2	0	Hydrophobic	false
C1	CH2	TRP- 454	4.12	0	Hydrophobic	false
C2	CH2	TRP- 469	4.17	0	Hydrophobic	false