scPDB - 1u3r entry

Protein Data Bank Entry:

PDB ID : 1u3r

Resolution :2.210 Å

Experimental Method : X-ray

Deposition Date : 2004-07-22

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:	27.158
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.886	337.500

% Hydrophobic	% Polar
82.00	18.00
According to VolSite

Ligand :

HET Code:	338
Formula:	C17H11NO3
Molecular weight:	277.274 g/mol
DrugBank ID:	DB07009
Buried Surface Area:	75.97 %
Polar Surface area:	66.49 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
29.6273	35.957	38.5827

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
C19	CB	LEU- 298	3.86	0	Hydrophobic	false
C18	CG2	THR- 299	3.96	0	Hydrophobic	false
C2	CD2	LEU- 301	3.89	0	Hydrophobic	false
C19	CB	ALA- 302	3.96	0	Hydrophobic	false
O30	OE1	GLU- 305	3.29	127.21	H-Bond (Ligand Donor)	false
C13	CE	MET- 336	4.35	0	Hydrophobic	false
C2	CD1	LEU- 339	4.04	0	Hydrophobic	false
C1	CB	LEU- 339	3.79	0	Hydrophobic	false
C5	CG	MET- 340	3.86	0	Hydrophobic	false
C5	CD2	LEU- 343	3.89	0	Hydrophobic	false
C6	CB	LEU- 343	3.66	0	Hydrophobic	false
O30	NH2	ARG- 346	2.86	134.64	H-Bond (Protein Donor)	false
C25	CD1	ILE- 373	3.8	0	Hydrophobic	false
C25	CD1	ILE- 376	4.06	0	Hydrophobic	false
O31	ND1	HIS- 475	2.68	176.69	H-Bond (Ligand Donor)	false
C25	CB	HIS- 475	4.09	0	Hydrophobic	false
C26	CB	LEU- 476	4.19	0	Hydrophobic	false
C17	CD1	LEU- 476	3.43	0	Hydrophobic	false