scPDB - 2qgt entry

Protein Data Bank Entry:

PDB ID : 2qgt

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2007-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estrogen receptor
ID:	ESR1_HUMAN
AC:	P03372
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:	15.170
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.788	340.875

% Hydrophobic	% Polar
80.20	19.80
According to VolSite

Ligand :

HET Code:	EED
Formula:	C20H28O3
Molecular weight:	316.435 g/mol
DrugBank ID:	DB07707
Buried Surface Area:	80.22 %
Polar Surface area:	49.69 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-7.219	-3.71217	1.29817

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
O3	O	HOH- 130	3.11	153.93	H-Bond (Protein Donor)	false
C17	CE	MET- 343	4.19	0	Hydrophobic	false
C12	CE	MET- 343	4.39	0	Hydrophobic	false
C1	CB	LEU- 346	4.35	0	Hydrophobic	false
C11	CB	LEU- 346	4.02	0	Hydrophobic	false
C12	CG2	THR- 347	4.15	0	Hydrophobic	false
C21	CG2	THR- 347	4.37	0	Hydrophobic	false
C2	CD2	LEU- 349	4.18	0	Hydrophobic	false
C19	CB	ALA- 350	3.83	0	Hydrophobic	false
C21	CB	ALA- 350	3.64	0	Hydrophobic	false
C1	CB	ALA- 350	3.77	0	Hydrophobic	false
O3	OE1	GLU- 353	2.51	143.76	H-Bond (Ligand Donor)	false
O3	OE2	GLU- 353	3.34	132.74	H-Bond (Ligand Donor)	false
C21	CH2	TRP- 383	3.68	0	Hydrophobic	false
C6	CD1	LEU- 384	4.36	0	Hydrophobic	false
C8	CD1	LEU- 384	4.24	0	Hydrophobic	false
C18	CD1	LEU- 384	4.27	0	Hydrophobic	false
C19	CD1	LEU- 384	4.14	0	Hydrophobic	false
C4	CB	LEU- 387	3.91	0	Hydrophobic	false
C6	CG	MET- 388	3.74	0	Hydrophobic	false
C7	CE	MET- 388	3.85	0	Hydrophobic	false
C15	CE	MET- 388	4.13	0	Hydrophobic	false
C6	CD2	LEU- 391	3.72	0	Hydrophobic	false
O3	NH2	ARG- 394	3.07	143.45	H-Bond (Protein Donor)	false
C9	CE1	PHE- 404	4.11	0	Hydrophobic	false
C6	CE1	PHE- 404	4.16	0	Hydrophobic	false
C16	SD	MET- 421	4.14	0	Hydrophobic	false
C15	CG2	ILE- 424	4.21	0	Hydrophobic	false
C16	CD1	ILE- 424	3.82	0	Hydrophobic	false
C7	CD1	LEU- 428	4.25	0	Hydrophobic	false
C16	CB	HIS- 524	4.12	0	Hydrophobic	false
O17	ND1	HIS- 524	2.83	161.74	H-Bond (Ligand Donor)	false
C18	CB	LEU- 525	3.92	0	Hydrophobic	false
C21	CD2	LEU- 525	3.74	0	Hydrophobic	false
C21	CG	LEU- 540	4.2	0	Hydrophobic	false