scPDB - 1x78 entry

Protein Data Bank Entry:

PDB ID : 1x78

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2004-08-13

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:	28.106
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.651	297.000

% Hydrophobic	% Polar
82.95	17.05
According to VolSite

Ligand :

HET Code:	244
Formula:	C16H11NO3
Molecular weight:	265.263 g/mol
DrugBank ID:	DB06927
Buried Surface Area:	77.72 %
Polar Surface area:	77.39 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:	2

Mass center Coordinates

X	Y	Z
29.4275	36.3496	38.4278

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
C6	CE	MET- 295	3.77	0	Hydrophobic	false
C4	CB	LEU- 298	4.08	0	Hydrophobic	false
C22	CG	LEU- 301	3.79	0	Hydrophobic	false
C23	CB	ALA- 302	3.75	0	Hydrophobic	false
O28	OE1	GLU- 305	3.31	130.88	H-Bond (Ligand Donor)	false
C20	CB	LEU- 339	3.73	0	Hydrophobic	false
C22	CD1	LEU- 339	4.3	0	Hydrophobic	false
C13	CE	MET- 340	4.15	0	Hydrophobic	false
C20	CB	LEU- 343	4.28	0	Hydrophobic	false
O28	NH2	ARG- 346	3.1	128.51	H-Bond (Protein Donor)	false
C1	CD1	ILE- 373	3.65	0	Hydrophobic	false
C13	CG2	ILE- 376	3.69	0	Hydrophobic	false
C1	CB	HIS- 475	4.32	0	Hydrophobic	false
O12	ND1	HIS- 475	2.88	169.96	H-Bond (Ligand Donor)	false
C5	CD1	LEU- 476	3.79	0	Hydrophobic	false
C6	CB	LEU- 476	4	0	Hydrophobic	false