scPDB - 2q70 entry

Protein Data Bank Entry:

PDB ID : 2q70

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2007-06-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.080	8.080	8.080	0.000	8.080	2

List of CHEMBLId :

CHEMBL236718

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:	42.879
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.641	526.500

% Hydrophobic	% Polar
66.03	33.97
According to VolSite

Ligand :

HET Code:	DC8
Formula:	C18H16F2O3
Molecular weight:	318.315 g/mol
DrugBank ID:	DB07638
Buried Surface Area:	69.15 %
Polar Surface area:	49.69 Å2

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

Mass center Coordinates

X	Y	Z
11.2063	51.1241	60.5268

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
O23	O	HOH- 3	2.75	146.55	H-Bond (Protein Donor)	false
C18	CE	MET- 343	4.05	0	Hydrophobic	false
C15	SD	MET- 343	4.27	0	Hydrophobic	false
C15	CB	LEU- 346	4.06	0	Hydrophobic	false
F12	CG2	THR- 347	4.12	0	Hydrophobic	false
C14	CG2	THR- 347	4.44	0	Hydrophobic	false
C24	CD2	LEU- 349	3.95	0	Hydrophobic	false
C10	CB	ALA- 350	4.24	0	Hydrophobic	false
F12	CB	ALA- 350	3.74	0	Hydrophobic	false
C25	CB	ALA- 350	4.06	0	Hydrophobic	false
O23	OE2	GLU- 353	2.83	127.1	H-Bond (Ligand Donor)	false
O23	OE1	GLU- 353	2.5	148.59	H-Bond (Ligand Donor)	false
F12	CH2	TRP- 383	4.36	0	Hydrophobic	false
F13	CH2	TRP- 383	3.97	0	Hydrophobic	false
F13	CD1	LEU- 384	3.6	0	Hydrophobic	false
C21	CB	LEU- 387	3.74	0	Hydrophobic	false
C20	CD2	LEU- 391	3.94	0	Hydrophobic	false
C21	CB	LEU- 391	4.02	0	Hydrophobic	false
O23	NH2	ARG- 394	2.96	163.78	H-Bond (Protein Donor)	false
C6	CE1	PHE- 404	3.68	0	Hydrophobic	false
C2	CE	MET- 421	3.85	0	Hydrophobic	false
C2	CG2	ILE- 424	3.71	0	Hydrophobic	false
C3	CD1	LEU- 428	4.01	0	Hydrophobic	false
O26	ND1	HIS- 524	2.66	140.81	H-Bond (Ligand Donor)	false
F13	CD2	LEU- 525	3.73	0	Hydrophobic	false
C14	CD1	LEU- 525	3.82	0	Hydrophobic	false