scPDB - 2giu entry

Protein Data Bank Entry:

PDB ID : 2giu

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-03-29

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:	47.653
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.900	496.125

% Hydrophobic	% Polar
71.43	28.57
According to VolSite

Ligand :

HET Code:	FBR
Formula:	C17H19BrO2
Molecular weight:	335.236 g/mol
DrugBank ID:	DB07757
Buried Surface Area:	73.48 %
Polar Surface area:	37.29 Å2

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

Mass center Coordinates

X	Y	Z
22.9722	9.12975	114.322

Binding mode :

What is Poseview ?

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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
BR7	CB	LEU- 298	4.18	0	Hydrophobic	false
C10	CB	LEU- 298	4.49	0	Hydrophobic	false
C17	CD1	LEU- 298	3.77	0	Hydrophobic	false
C19	CD1	LEU- 298	4.46	0	Hydrophobic	false
BR7	CG2	THR- 299	4.09	0	Hydrophobic	false
C11	CD2	LEU- 301	4.18	0	Hydrophobic	false
C10	CB	ALA- 302	4.21	0	Hydrophobic	false
O13	OE1	GLU- 305	2.54	163.74	H-Bond (Ligand Donor)	false
C2	CE	MET- 336	3.77	0	Hydrophobic	false
C16	SD	MET- 336	4.02	0	Hydrophobic	false
C12	CB	LEU- 339	4.04	0	Hydrophobic	false
C2	CE	MET- 340	4.28	0	Hydrophobic	false
C16	CE	MET- 340	4.09	0	Hydrophobic	false
C19	CZ	PHE- 356	4.43	0	Hydrophobic	false
C18	CE1	PHE- 356	4.11	0	Hydrophobic	false
C3	CD1	ILE- 373	4.33	0	Hydrophobic	false
C19	CD1	ILE- 373	3.75	0	Hydrophobic	false
C20	CG2	ILE- 373	3.86	0	Hydrophobic	false
C3	CD1	ILE- 376	4.46	0	Hydrophobic	false
C20	CG2	ILE- 376	3.57	0	Hydrophobic	false
C20	CD2	PHE- 377	4.09	0	Hydrophobic	false
C18	CD1	LEU- 380	4.23	0	Hydrophobic	false
C20	CD1	LEU- 380	4.03	0	Hydrophobic	false
BR7	CD2	LEU- 476	4.29	0	Hydrophobic	false