scPDB - 2jfa entry

Protein Data Bank Entry:

PDB ID : 2jfa

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2007-01-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.700	9.400	9.420	0.320	9.800	7

List of CHEMBLId :

CHEMBL81

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:	50.202
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.696	398.250

% Hydrophobic	% Polar
76.27	23.73
According to VolSite

Ligand :

HET Code:	RAL
Formula:	C28H28NO4S
Molecular weight:	474.591 g/mol
DrugBank ID:	DB00481
Buried Surface Area:	62.25 %
Polar Surface area:	99.44 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-44.3112	13.1366	3.47909

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
C22	CE	MET- 343	3.69	0	Hydrophobic	false
C22	CB	LEU- 346	4.21	0	Hydrophobic	false
C21	CB	THR- 347	4.2	0	Hydrophobic	false
C24	CG2	THR- 347	4.17	0	Hydrophobic	false
C2	CD2	LEU- 349	4.33	0	Hydrophobic	false
C1	CB	ALA- 350	3.81	0	Hydrophobic	false
C19	CB	ALA- 350	3.54	0	Hydrophobic	false
N26	OD1	ASP- 351	2.79	153.22	H-Bond (Ligand Donor)	false
N26	OD1	ASP- 351	2.79	0	Ionic (Ligand Cationic)	false
C28	CD2	LEU- 354	3.59	0	Hydrophobic	false
C28	CH2	TRP- 383	3.91	0	Hydrophobic	false
C18	CD1	LEU- 384	4.3	0	Hydrophobic	false
C2	CD1	LEU- 387	4.45	0	Hydrophobic	false
C4	CB	LEU- 387	3.94	0	Hydrophobic	false
C18	CD1	LEU- 387	4.42	0	Hydrophobic	false
S6	CG	MET- 388	4.01	0	Hydrophobic	false
S6	CD2	LEU- 391	3.9	0	Hydrophobic	false
C4	CD2	LEU- 391	4.02	0	Hydrophobic	false
O3	NH2	ARG- 394	2.94	151.41	H-Bond (Protein Donor)	false
S6	CE1	PHE- 404	4.02	0	Hydrophobic	false
C12	CG	MET- 421	4.46	0	Hydrophobic	false
C11	CE	MET- 421	3.31	0	Hydrophobic	false
C12	CG2	ILE- 424	3.4	0	Hydrophobic	false
C13	CD1	LEU- 428	4.01	0	Hydrophobic	false
C9	CD2	LEU- 525	4.28	0	Hydrophobic	false
C10	CG	LEU- 525	3.97	0	Hydrophobic	false
C19	CD1	LEU- 525	3.72	0	Hydrophobic	false
C21	CD2	LEU- 525	4.03	0	Hydrophobic	false
O3	O	HOH- 2012	3.09	143.97	H-Bond (Protein Donor)	false