scPDB - 4ruo entry

Protein Data Bank Entry:

PDB ID : 4ruo

Resolution :2.810 Å

Experimental Method : X-ray

Deposition Date : 2014-11-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.480	5.480	5.480	0.000	5.480	1

List of CHEMBLId :

CHEMBL3220716

Binding Site :

Uniprot Annotation

Name:	Vitamin D3 receptor A
ID:	VDRA_DANRE
AC:	Q9PTN2
Organism:	Danio rerio
Reign:	Eukaryota
TaxID:	7955
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	59.611
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.957	759.375

% Hydrophobic	% Polar
68.89	31.11
According to VolSite

Ligand :

HET Code:	BIV
Formula:	C32H54O4
Molecular weight:	502.769 g/mol
DrugBank ID:	-
Buried Surface Area:	69.54 %
Polar Surface area:	80.92 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
2.33006	32.4119	38.1554

Binding mode :

What is Poseview ?

2D View
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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
O2	OH	TYR- 175	2.95	157.45	H-Bond (Ligand Donor)	false
C2	CE2	TYR- 175	4.21	0	Hydrophobic	false
C3	CZ	TYR- 175	4.46	0	Hydrophobic	false
C3	CE2	TYR- 179	3.89	0	Hydrophobic	false
C4	CZ	PHE- 182	4.4	0	Hydrophobic	false
C26	CD1	LEU- 255	3.83	0	Hydrophobic	false
C11	CD2	LEU- 258	4.24	0	Hydrophobic	false
C4	CD1	LEU- 261	4.18	0	Hydrophobic	false
C11	CD2	LEU- 261	4.29	0	Hydrophobic	false
C18	CG2	VAL- 262	3.89	0	Hydrophobic	false
C27	CG2	VAL- 262	4.11	0	Hydrophobic	false
C22	CG2	VAL- 262	4.03	0	Hydrophobic	false
O1	OG	SER- 265	2.92	141.46	H-Bond (Ligand Donor)	false
C21	CD1	ILE- 296	3.84	0	Hydrophobic	false
C15	CG2	ILE- 299	4.05	0	Hydrophobic	false
C16	CE	MET- 300	4.45	0	Hydrophobic	false
C28	CE	MET- 300	4.04	0	Hydrophobic	false
C33	CE	MET- 300	4.35	0	Hydrophobic	false
C1	CD	ARG- 302	3.9	0	Hydrophobic	false
O1	NH2	ARG- 302	3.24	177.06	H-Bond (Protein Donor)	false
C1	CB	SER- 303	4.15	0	Hydrophobic	false
C15	CB	SER- 303	4.35	0	Hydrophobic	false
O2	OG	SER- 306	2.67	167.61	H-Bond (Protein Donor)	false
C3	CB	SER- 306	4.06	0	Hydrophobic	false
C9	CD2	TRP- 314	3.67	0	Hydrophobic	false
C14	CZ2	TRP- 314	4.12	0	Hydrophobic	false
C4	SG	CYS- 316	3.45	0	Hydrophobic	false
C9	CD1	TYR- 323	4.33	0	Hydrophobic	false
C20	CG1	VAL- 328	4.47	0	Hydrophobic	false
C12	CG2	VAL- 328	3.59	0	Hydrophobic	false
O3	NE2	HIS- 333	3.1	165.85	H-Bond (Protein Donor)	false
C32	CD2	LEU- 338	3.68	0	Hydrophobic	false
C28	CD2	LEU- 341	3.99	0	Hydrophobic	false
C32	CD2	LEU- 341	3.48	0	Hydrophobic	false
C17	CD2	LEU- 341	4.1	0	Hydrophobic	false
O3	NE2	HIS- 423	3.08	159.74	H-Bond (Ligand Donor)	false
C29	CB	HIS- 423	4.44	0	Hydrophobic	false
C33	CB	HIS- 423	3.63	0	Hydrophobic	false
C26	CD2	LEU- 430	4.04	0	Hydrophobic	false
C27	CE2	PHE- 448	4.15	0	Hydrophobic	false