scPDB - 2yat entry

Protein Data Bank Entry:

PDB ID : 2yat

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2011-02-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	59.036
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.595	408.375

% Hydrophobic	% Polar
74.38	25.62
According to VolSite

Ligand :

HET Code:	EEU
Formula:	C35H39N3O10
Molecular weight:	661.698 g/mol
DrugBank ID:	-
Buried Surface Area:	48.98 %
Polar Surface area:	222.75 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
-15.6492	1.55181	-26.9079

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
C26	CG	MET- 342	3.25	0	Hydrophobic	false
C28	CB	MET- 342	3.46	0	Hydrophobic	false
C29	CG	MET- 342	3.42	0	Hydrophobic	false
C22	SD	MET- 343	3.79	0	Hydrophobic	false
C1	SD	MET- 343	3.73	0	Hydrophobic	false
C26	CD1	LEU- 346	3.94	0	Hydrophobic	false
C13	CB	LEU- 346	4.22	0	Hydrophobic	false
C22	CD1	LEU- 346	3.57	0	Hydrophobic	false
C20	CD2	LEU- 349	4.32	0	Hydrophobic	false
C13	CB	ALA- 350	4.37	0	Hydrophobic	false
C16	CB	ALA- 350	3.81	0	Hydrophobic	false
C7	CD1	LEU- 384	4.08	0	Hydrophobic	false
C11	CD1	LEU- 384	4.07	0	Hydrophobic	false
C18	CB	LEU- 387	4.14	0	Hydrophobic	false
C19	CG	LEU- 387	3.99	0	Hydrophobic	false
C5	CE	MET- 388	3.97	0	Hydrophobic	false
C8	CE	MET- 388	3.91	0	Hydrophobic	false
C9	CG	MET- 388	3.75	0	Hydrophobic	false
C18	CB	LEU- 391	4.1	0	Hydrophobic	false
C9	CD2	LEU- 391	3.86	0	Hydrophobic	false
O2	NH2	ARG- 394	3.1	129.55	H-Bond (Protein Donor)	false
C14	CE1	PHE- 404	4.22	0	Hydrophobic	false
C9	CE1	PHE- 404	4.01	0	Hydrophobic	false
C31	CG	GLU- 423	4.5	0	Hydrophobic	false
C5	CG1	ILE- 424	4.2	0	Hydrophobic	false
C1	CE1	PHE- 425	3.8	0	Hydrophobic	false
C26	CZ	PHE- 425	4.25	0	Hydrophobic	false
C31	CG	PHE- 425	4.27	0	Hydrophobic	false
C22	CZ	PHE- 425	3.39	0	Hydrophobic	false
C8	CD1	LEU- 428	4.18	0	Hydrophobic	false
O1	ND1	HIS- 524	3.24	165.38	H-Bond (Ligand Donor)	false
C4	CB	HIS- 524	4.12	0	Hydrophobic	false
C11	CB	LEU- 525	4.31	0	Hydrophobic	false