scPDB - 2j7y entry

Protein Data Bank Entry:

PDB ID : 2j7y

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-10-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estrogen receptor beta
ID:	ESR2_RAT
AC:	Q62986
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:	40.667
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.644	327.375

% Hydrophobic	% Polar
78.35	21.65
According to VolSite

Ligand :

HET Code:	E3O
Formula:	C18H24O3
Molecular weight:	288.381 g/mol
DrugBank ID:	DB07702
Buried Surface Area:	83.18 %
Polar Surface area:	60.69 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
49.6484	31.1403	76.411

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
C8	CE	MET- 250	4.12	0	Hydrophobic	false
C6	CD1	LEU- 253	4.29	0	Hydrophobic	false
C9	CD1	LEU- 253	4.3	0	Hydrophobic	false
C14	CB	LEU- 253	4.08	0	Hydrophobic	false
C17	CD2	LEU- 256	4	0	Hydrophobic	false
C15	CB	ALA- 257	3.97	0	Hydrophobic	false
O3	OE1	GLU- 260	2.56	140.32	H-Bond (Ligand Donor)	false
C10	CE	MET- 291	4.4	0	Hydrophobic	false
C2	SD	MET- 291	3.91	0	Hydrophobic	false
C17	CD1	LEU- 294	4.37	0	Hydrophobic	false
C19	CB	LEU- 294	3.65	0	Hydrophobic	false
C20	CG	MET- 295	4.11	0	Hydrophobic	false
C4	CE	MET- 295	3.66	0	Hydrophobic	false
C20	CD2	LEU- 298	4.07	0	Hydrophobic	false
C19	CB	LEU- 298	3.8	0	Hydrophobic	false
O3	NH2	ARG- 301	2.96	142.39	H-Bond (Protein Donor)	false
C6	CZ	PHE- 311	4.48	0	Hydrophobic	false
C2	CE1	PHE- 311	4.25	0	Hydrophobic	false
C6	CD1	ILE- 328	3.94	0	Hydrophobic	false
C8	CD1	ILE- 328	4.35	0	Hydrophobic	false
C7	CD1	ILE- 331	4.17	0	Hydrophobic	false
C4	CG2	ILE- 331	3.92	0	Hydrophobic	false
C6	CE1	PHE- 332	3.94	0	Hydrophobic	false
C3	CD1	LEU- 335	4.04	0	Hydrophobic	false
O2	ND1	HIS- 430	2.91	161.98	H-Bond (Ligand Donor)	false
O3	O	HOH- 2020	2.93	122.21	H-Bond (Protein Donor)	false