scPDB - 1nq7 entry

Protein Data Bank Entry:

PDB ID : 1nq7

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2003-01-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nuclear receptor ROR-beta
ID:	RORB_RAT
AC:	P45446
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.069
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.177	570.375

% Hydrophobic	% Polar
73.37	26.63
According to VolSite

Ligand :

HET Code:	ARL
Formula:	C23H31O2
Molecular weight:	339.491 g/mol
DrugBank ID:	-
Buried Surface Area:	62.99 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
24.9981	28.6375	8.09536

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
O3	N	GLN- 228	2.89	163.46	H-Bond (Protein Donor)	false
C16	CD2	TYR- 229	3.78	0	Hydrophobic	false
O2	N	TYR- 229	3.04	145.71	H-Bond (Protein Donor)	false
C15	SG	CYS- 262	3.57	0	Hydrophobic	false
C6	CD1	ILE- 266	4.38	0	Hydrophobic	false
C24	CD1	ILE- 266	4.37	0	Hydrophobic	false
C24	CD2	LEU- 300	3.63	0	Hydrophobic	false
C32	CD1	LEU- 300	3.84	0	Hydrophobic	false
C4	CG1	VAL- 303	4.29	0	Hydrophobic	false
C32	CG1	VAL- 303	3.96	0	Hydrophobic	false
C28	CD1	LEU- 304	3.93	0	Hydrophobic	false
C32	CB	LEU- 304	3.97	0	Hydrophobic	false
C3	SD	MET- 307	3.79	0	Hydrophobic	false
C16	CB	ALA- 310	4.16	0	Hydrophobic	false
C7	CD1	PHE- 320	4.36	0	Hydrophobic	false
C15	CE1	PHE- 330	3.92	0	Hydrophobic	false
C19	CZ	PHE- 330	3.65	0	Hydrophobic	false
C11	CD1	LEU- 333	4.19	0	Hydrophobic	false
C15	CD1	LEU- 333	4.25	0	Hydrophobic	false
C11	CD2	LEU- 338	4.19	0	Hydrophobic	false
C11	CG2	VAL- 339	4.1	0	Hydrophobic	false
C28	CB	ALA- 342	4.14	0	Hydrophobic	false
C28	CG1	VAL- 419	3.74	0	Hydrophobic	false
C24	CB	HIS- 423	4.1	0	Hydrophobic	false
O2	O	HOH- 1006	3.09	171.03	H-Bond (Protein Donor)	false