scPDB - 1u3s entry

Protein Data Bank Entry:

PDB ID : 1u3s

Resolution :2.500 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:	22.384
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.904	327.375

% Hydrophobic	% Polar
85.57	14.43
According to VolSite

Ligand :

HET Code:	797
Formula:	C17H11NO3
Molecular weight:	277.274 g/mol
DrugBank ID:	DB07236
Buried Surface Area:	78.16 %
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
29.2974	36.5686	38.2752

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
C25	SD	MET- 295	4.3	0	Hydrophobic	false
C2	CD2	LEU- 298	4.41	0	Hydrophobic	false
C23	CB	LEU- 298	4.24	0	Hydrophobic	false
C11	CD2	LEU- 301	3.9	0	Hydrophobic	false
C10	CB	ALA- 302	3.86	0	Hydrophobic	false
C19	CE	MET- 336	4.43	0	Hydrophobic	false
C6	SD	MET- 336	4.3	0	Hydrophobic	false
C11	CD1	LEU- 339	4.29	0	Hydrophobic	false
C13	CB	LEU- 339	3.68	0	Hydrophobic	false
C5	CG	MET- 340	3.55	0	Hydrophobic	false
C6	CE	MET- 340	3.66	0	Hydrophobic	false
C13	CB	LEU- 343	4.01	0	Hydrophobic	false
C5	CD2	LEU- 343	3.76	0	Hydrophobic	false
O17	NH2	ARG- 346	3.06	133.56	H-Bond (Protein Donor)	false
C26	CD1	ILE- 373	3.45	0	Hydrophobic	false
C26	CD1	ILE- 376	4.14	0	Hydrophobic	false
C6	CD1	LEU- 380	4.13	0	Hydrophobic	false
C26	CB	HIS- 475	4.06	0	Hydrophobic	false
O30	ND1	HIS- 475	2.84	168.93	H-Bond (Ligand Donor)	false
C24	CD1	LEU- 476	4.05	0	Hydrophobic	false
C25	CB	LEU- 476	4.04	0	Hydrophobic	false