scPDB - 4q0a entry

Protein Data Bank Entry:

PDB ID : 4q0a

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2014-04-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
C	100 %

Ligand binding site composition:

B-Factor:	36.003
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.138	590.625

% Hydrophobic	% Polar
76.00	24.00
According to VolSite

Ligand :

HET Code:	4OA
Formula:	C24H39O3
Molecular weight:	375.565 g/mol
DrugBank ID:	-
Buried Surface Area:	68.48 %
Polar Surface area:	60.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
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
0.554667	35.3652	37.5241

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
O4	OH	TYR- 175	2.51	139.76	H-Bond (Protein Donor)	false
C11	CD1	LEU- 258	4.3	0	Hydrophobic	false
C12	CD2	LEU- 258	4.05	0	Hydrophobic	false
C2	CB	LEU- 258	4.18	0	Hydrophobic	false
C21	CD1	LEU- 261	3.68	0	Hydrophobic	false
C22	CD2	LEU- 261	4.27	0	Hydrophobic	false
C17	CD2	LEU- 261	4.2	0	Hydrophobic	false
C4	CG2	VAL- 262	4	0	Hydrophobic	false
C9	CG2	VAL- 262	4.31	0	Hydrophobic	false
C3	CG2	VAL- 262	4.06	0	Hydrophobic	false
C7	CD1	ILE- 296	3.86	0	Hydrophobic	false
C16	CG2	ILE- 299	3.98	0	Hydrophobic	false
C15	CG	MET- 300	4.19	0	Hydrophobic	false
C6	CE	MET- 300	4.2	0	Hydrophobic	false
C23	CB	SER- 303	3.31	0	Hydrophobic	false
C16	CB	SER- 303	3.31	0	Hydrophobic	false
C22	CB	SER- 303	3.44	0	Hydrophobic	false
C23	CB	SER- 306	4.25	0	Hydrophobic	false
O4	OG	SER- 306	2.78	153.2	H-Bond (Protein Donor)	false
C18	CE2	TRP- 314	3.62	0	Hydrophobic	false
C23	CB	TRP- 314	4.27	0	Hydrophobic	false
C21	CB	TRP- 314	4.35	0	Hydrophobic	false
C23	SG	CYS- 316	3.93	0	Hydrophobic	false
C21	CD2	TYR- 323	3.8	0	Hydrophobic	false
C18	CG1	VAL- 328	4.07	0	Hydrophobic	false
C19	CB	VAL- 328	4.42	0	Hydrophobic	false
C11	CG1	VAL- 328	3.86	0	Hydrophobic	false
C1	CB	ALA- 331	4.06	0	Hydrophobic	false
C19	CB	HIS- 333	4.5	0	Hydrophobic	false
C6	CD2	LEU- 337	3.84	0	Hydrophobic	false
C19	CD2	LEU- 338	3.67	0	Hydrophobic	false
C15	CD2	LEU- 341	4.4	0	Hydrophobic	false
C18	CD2	LEU- 341	4.37	0	Hydrophobic	false
C8	CD2	LEU- 341	4.1	0	Hydrophobic	false