scPDB - 1yy4 entry

Protein Data Bank Entry:

PDB ID : 1yy4

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2005-02-23

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:	33.170
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.587	286.875

% Hydrophobic	% Polar
78.82	21.18
According to VolSite

Ligand :

HET Code:	4NA
Formula:	C16H11ClO2
Molecular weight:	270.710 g/mol
DrugBank ID:	DB07119
Buried Surface Area:	74.58 %
Polar Surface area:	40.46 Å2

Number of
H-Bond Acceptors:	2
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
29.5302	36.1945	38.7666

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
C6	CE	MET- 295	3.6	0	Hydrophobic	false
C5	CB	LEU- 298	3.91	0	Hydrophobic	false
C5	CG2	THR- 299	4.31	0	Hydrophobic	false
C20	CD2	LEU- 301	3.74	0	Hydrophobic	false
C21	CB	ALA- 302	4.13	0	Hydrophobic	false
O26	OE1	GLU- 305	2.82	121	H-Bond (Ligand Donor)	false
O26	OE2	GLU- 305	2.59	151.03	H-Bond (Ligand Donor)	false
C10	SD	MET- 336	4.5	0	Hydrophobic	false
C18	CB	LEU- 339	3.43	0	Hydrophobic	false
C19	CD2	LEU- 339	3.81	0	Hydrophobic	false
C17	CG	MET- 340	4.1	0	Hydrophobic	false
C18	CB	LEU- 343	4.08	0	Hydrophobic	false
O26	NH2	ARG- 346	3.17	131.52	H-Bond (Protein Donor)	false
CL27	CG1	ILE- 373	4.47	0	Hydrophobic	false
C2	CD1	ILE- 373	3.87	0	Hydrophobic	false
CL27	CG1	ILE- 376	4.18	0	Hydrophobic	false
CL27	CB	HIS- 475	3.73	0	Hydrophobic	false
O28	ND1	HIS- 475	2.68	131.27	H-Bond (Ligand Donor)	false
C1	CB	LEU- 476	4.11	0	Hydrophobic	false
C6	CD1	LEU- 476	3.66	0	Hydrophobic	false