scPDB - 2jj3 entry

Protein Data Bank Entry:

PDB ID : 2jj3

Resolution :2.280 Å

Experimental Method : X-ray

Deposition Date : 2007-07-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.550	9.550	9.550	0.000	9.550	2

List of CHEMBLId :

CHEMBL236086

Binding Site :

Uniprot Annotation

Name:	Estrogen receptor beta
ID:	ESR2_HUMAN
AC:	Q92731
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	49.224
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.660	300.375

% Hydrophobic	% Polar
82.02	17.98
According to VolSite

Ligand :

HET Code:	JJ3
Formula:	C20H22O4
Molecular weight:	326.386 g/mol
DrugBank ID:	DB08020
Buried Surface Area:	81.19 %
Polar Surface area:	58.92 Å2

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

Mass center Coordinates

X	Y	Z
91.2479	32.0748	47.0219

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
C1	CE	MET- 295	3.46	0	Hydrophobic	false
C24	CB	LEU- 298	3.84	0	Hydrophobic	false
C10	CD1	LEU- 298	3.95	0	Hydrophobic	false
C26	CG2	THR- 299	3.38	0	Hydrophobic	false
C24	CG2	THR- 299	3.44	0	Hydrophobic	false
C19	CD2	LEU- 301	4.37	0	Hydrophobic	false
C26	CB	ALA- 302	3.45	0	Hydrophobic	false
C18	CB	ALA- 302	4.07	0	Hydrophobic	false
O21	OE1	GLU- 305	3.43	123.62	H-Bond (Ligand Donor)	false
C15	CE	MET- 336	3.94	0	Hydrophobic	false
C6	SD	MET- 336	3.87	0	Hydrophobic	false
C19	CD1	LEU- 339	4.1	0	Hydrophobic	false
C22	CB	LEU- 339	3.71	0	Hydrophobic	false
C8	CE	MET- 340	3.98	0	Hydrophobic	false
C23	CG	MET- 340	3.99	0	Hydrophobic	false
C22	CB	LEU- 343	4.31	0	Hydrophobic	false
O21	NH2	ARG- 346	3.37	126.75	H-Bond (Protein Donor)	false
C10	CE1	PHE- 356	3.66	0	Hydrophobic	false
C11	CZ	PHE- 356	4.35	0	Hydrophobic	false
C16	CD1	ILE- 373	4.32	0	Hydrophobic	false
C12	CD1	ILE- 373	3.84	0	Hydrophobic	false
C12	CG2	ILE- 376	3.74	0	Hydrophobic	false
C11	CE1	PHE- 377	3.69	0	Hydrophobic	false
O27	ND1	HIS- 475	2.79	134.89	H-Bond (Ligand Donor)	false
C26	CD1	LEU- 476	4.41	0	Hydrophobic	false
C1	CB	LEU- 476	3.72	0	Hydrophobic	false
C2	CD1	LEU- 476	3.37	0	Hydrophobic	false
C26	CB	VAL- 487	3.72	0	Hydrophobic	false
O21	O	HOH- 2012	3.09	125.32	H-Bond (Protein Donor)	false