scPDB - 2fai entry

Protein Data Bank Entry:

PDB ID : 2fai

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2005-12-07

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:	37.699
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.642	367.875

% Hydrophobic	% Polar
75.23	24.77
According to VolSite

Ligand :

HET Code:	459
Formula:	C17H24O3
Molecular weight:	276.371 g/mol
DrugBank ID:	DB07087
Buried Surface Area:	72.97 %
Polar Surface area:	49.69 Å2

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

Mass center Coordinates

X	Y	Z
5.89865	0.32015	-5.71595

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
CAR	CE	MET- 343	3.23	0	Hydrophobic	false
CAO	CB	LEU- 346	3.82	0	Hydrophobic	false
CAM	CD1	LEU- 346	3.79	0	Hydrophobic	false
CAO	CG2	THR- 347	3.98	0	Hydrophobic	false
CAQ	CB	ALA- 350	3.38	0	Hydrophobic	false
CAB	CB	ALA- 350	4.17	0	Hydrophobic	false
OAG	OE2	GLU- 353	2.57	136.44	H-Bond (Ligand Donor)	false
OAG	OE1	GLU- 353	3.39	126.65	H-Bond (Ligand Donor)	false
CAQ	CZ3	TRP- 383	4.2	0	Hydrophobic	false
CAJ	CD1	LEU- 384	4.09	0	Hydrophobic	false
CAQ	CD1	LEU- 384	4.11	0	Hydrophobic	false
CAQ	CD1	LEU- 387	4.04	0	Hydrophobic	false
CAF	CB	LEU- 387	3.88	0	Hydrophobic	false
CAT	CE	MET- 388	4.23	0	Hydrophobic	false
CAE	CG	MET- 388	4.41	0	Hydrophobic	false
CAF	CD2	LEU- 391	3.84	0	Hydrophobic	false
OAG	NH1	ARG- 394	3.46	166.59	H-Bond (Protein Donor)	false
CAI	CE1	PHE- 404	4.29	0	Hydrophobic	false
CAR	SD	MET- 421	3.84	0	Hydrophobic	false
CAM	SD	MET- 421	4.1	0	Hydrophobic	false
CAT	CG2	ILE- 424	4.42	0	Hydrophobic	false
OAS	ND1	HIS- 524	2.83	162.13	H-Bond (Ligand Donor)	false
CAO	CD1	LEU- 525	4.45	0	Hydrophobic	false