scPDB - 3ert entry

Protein Data Bank Entry:

PDB ID : 3ert

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1999-03-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.240	9.030	9.300	0.520	9.600	5

List of CHEMBLId :

CHEMBL489

Binding Site :

Uniprot Annotation

Name:	Estrogen receptor
ID:	ESR1_HUMAN
AC:	P03372
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:	35.439
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.877	492.750

% Hydrophobic	% Polar
55.48	44.52
According to VolSite

Ligand :

HET Code:	OHT
Formula:	C26H30NO2
Molecular weight:	388.522 g/mol
DrugBank ID:	DB04468
Buried Surface Area:	67.3 %
Polar Surface area:	33.9 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
31.5746	-1.59038	25.5995

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
O4	O	HOH- 2	3.07	140.32	H-Bond (Protein Donor)	false
C13	CE	MET- 343	3.77	0	Hydrophobic	false
C19	SD	MET- 343	3.85	0	Hydrophobic	false
C9	CD1	LEU- 346	3.86	0	Hydrophobic	false
C12	CD1	LEU- 346	4.17	0	Hydrophobic	false
C2	CB	LEU- 346	4.24	0	Hydrophobic	false
C18	CB	LEU- 346	3.85	0	Hydrophobic	false
C19	CB	THR- 347	4.44	0	Hydrophobic	false
C3	CD2	LEU- 349	4.07	0	Hydrophobic	false
C23	CB	ALA- 350	4.39	0	Hydrophobic	false
C2	CB	ALA- 350	3.86	0	Hydrophobic	false
C22	CB	ALA- 350	3.54	0	Hydrophobic	false
C21	CB	ALA- 350	3.29	0	Hydrophobic	false
N24	OD1	ASP- 351	3.82	0	Ionic (Ligand Cationic)	false
O4	OE1	GLU- 353	3.26	123.23	H-Bond (Ligand Donor)	false
C23	CH2	TRP- 383	3.71	0	Hydrophobic	false
C16	CD1	LEU- 384	4.48	0	Hydrophobic	false
C22	CD1	LEU- 384	3.97	0	Hydrophobic	false
C3	CD1	LEU- 387	4.34	0	Hydrophobic	false
C22	CD1	LEU- 387	4.22	0	Hydrophobic	false
C5	CB	LEU- 387	3.68	0	Hydrophobic	false
C10	CE	MET- 388	4.39	0	Hydrophobic	false
C10	CD2	LEU- 391	4.12	0	Hydrophobic	false
C5	CD2	LEU- 391	4.24	0	Hydrophobic	false
O4	NH2	ARG- 394	3.03	157.29	H-Bond (Protein Donor)	false
C9	CE1	PHE- 404	3.75	0	Hydrophobic	false
C10	CE	MET- 421	3.53	0	Hydrophobic	false
C13	CG	MET- 421	3.54	0	Hydrophobic	false
C10	CD1	ILE- 424	4.14	0	Hydrophobic	false
C13	CD1	ILE- 424	4.01	0	Hydrophobic	false
C10	CD1	LEU- 428	3.72	0	Hydrophobic	false
C14	CB	HIS- 524	4.47	0	Hydrophobic	false
C16	CD1	LEU- 525	4.41	0	Hydrophobic	false
C15	CG	LEU- 525	3.84	0	Hydrophobic	false
C14	CD2	LEU- 525	4.29	0	Hydrophobic	false
C23	CD1	LEU- 525	4.22	0	Hydrophobic	false
C19	CD2	LEU- 525	3.78	0	Hydrophobic	false
C20	CD1	LEU- 525	4.01	0	Hydrophobic	false