scPDB - 1yye entry

Protein Data Bank Entry:

PDB ID : 1yye

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2005-02-24

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_HUMAN
AC:	Q92731
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.178
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.633	300.375

% Hydrophobic	% Polar
83.15	16.85
According to VolSite

Ligand :

HET Code:	196
Formula:	C17H10FNO2
Molecular weight:	279.265 g/mol
DrugBank ID:	DB06875
Buried Surface Area:	77.94 %
Polar Surface area:	64.25 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
30.24	36.5688	39.1375

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
C22	CE	MET- 295	3.36	0	Hydrophobic	false
C15	CD1	LEU- 298	4.34	0	Hydrophobic	false
C13	CB	LEU- 298	3.74	0	Hydrophobic	false
C20	CG2	THR- 299	3.54	0	Hydrophobic	false
C6	CD2	LEU- 301	3.82	0	Hydrophobic	false
C13	CB	ALA- 302	4.45	0	Hydrophobic	false
C5	CB	ALA- 302	3.85	0	Hydrophobic	false
O10	OE1	GLU- 305	3.47	129.87	H-Bond (Ligand Donor)	false
O10	OE2	GLU- 305	2.5	148.25	H-Bond (Ligand Donor)	false
C3	SD	MET- 336	4.07	0	Hydrophobic	false
C17	CE	MET- 336	4.41	0	Hydrophobic	false
C6	CD1	LEU- 339	4.49	0	Hydrophobic	false
F11	CB	LEU- 339	3.57	0	Hydrophobic	false
F11	CG	MET- 340	3.47	0	Hydrophobic	false
F11	CB	LEU- 343	3.57	0	Hydrophobic	false
O10	NH2	ARG- 346	3.27	135.78	H-Bond (Protein Donor)	false
F11	CE2	PHE- 356	4.46	0	Hydrophobic	false
C23	CD1	ILE- 373	4.3	0	Hydrophobic	false
C23	CB	HIS- 475	4.28	0	Hydrophobic	false
O29	ND1	HIS- 475	2.68	170.1	H-Bond (Ligand Donor)	false
C21	CD1	LEU- 476	3.48	0	Hydrophobic	false
C22	CB	LEU- 476	3.99	0	Hydrophobic	false
C22	CG	MET- 479	4.41	0	Hydrophobic	false
O10	O	HOH- 533	3.35	135.99	H-Bond (Protein Donor)	false