scPDB - 3ols entry

Protein Data Bank Entry:

PDB ID : 3ols

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2010-08-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.000	9.200	9.300	0.910	10.820	14

List of CHEMBLId :

CHEMBL135

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
B	100 %

Ligand binding site composition:

B-Factor:	19.111
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.666	286.875

% Hydrophobic	% Polar
81.18	18.82
According to VolSite

Ligand :

HET Code:	EST
Formula:	C18H24O2
Molecular weight:	272.382 g/mol
DrugBank ID:	DB00783
Buried Surface Area:	76.99 %
Polar Surface area:	40.46 Å2

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

Mass center Coordinates

X	Y	Z
11.2731	-35.6815	12.7306

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
O3	O	HOH- 68	2.97	121.96	H-Bond (Protein Donor)	false
C12	CE	MET- 295	4.28	0	Hydrophobic	false
C17	CE	MET- 295	3.93	0	Hydrophobic	false
C11	CB	LEU- 298	3.75	0	Hydrophobic	false
C12	CG2	THR- 299	4.43	0	Hydrophobic	false
C2	CG	LEU- 301	4.11	0	Hydrophobic	false
C11	CB	ALA- 302	4.15	0	Hydrophobic	false
C1	CB	ALA- 302	3.91	0	Hydrophobic	false
O3	OE2	GLU- 305	3.41	126.88	H-Bond (Ligand Donor)	false
C18	CE	MET- 336	3.59	0	Hydrophobic	false
C2	CD1	LEU- 339	4.42	0	Hydrophobic	false
C4	CB	LEU- 339	3.82	0	Hydrophobic	false
C6	CG	MET- 340	3.79	0	Hydrophobic	false
C6	CD2	LEU- 343	3.82	0	Hydrophobic	false
O3	NH2	ARG- 346	3.35	157.12	H-Bond (Protein Donor)	false
C9	CE2	PHE- 356	4.16	0	Hydrophobic	false
C6	CE2	PHE- 356	4.15	0	Hydrophobic	false
C16	CG1	ILE- 373	3.81	0	Hydrophobic	false
C17	CD1	ILE- 373	3.87	0	Hydrophobic	false
C14	CD1	ILE- 373	4.36	0	Hydrophobic	false
C15	CG2	ILE- 376	4.1	0	Hydrophobic	false
C16	CD1	ILE- 376	4.09	0	Hydrophobic	false
C7	CD1	LEU- 380	4.16	0	Hydrophobic	false
C16	CB	HIS- 475	4.17	0	Hydrophobic	false
O17	ND1	HIS- 475	2.99	164.9	H-Bond (Ligand Donor)	false
C17	CB	LEU- 476	4.5	0	Hydrophobic	false
C18	CB	LEU- 476	3.9	0	Hydrophobic	false