scPDB - 4iui entry

Protein Data Bank Entry:

PDB ID : 4iui

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2013-01-21

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:	54.580
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
2.213	921.375

% Hydrophobic	% Polar
77.66	22.34
According to VolSite

Ligand :

HET Code:	1GQ
Formula:	C18H17F3N2O2
Molecular weight:	350.335 g/mol
DrugBank ID:	-
Buried Surface Area:	67.33 %
Polar Surface area:	58.28 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
19.0581	-3.4498	5.16076

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
F24	CE	MET- 343	3.48	0	Hydrophobic	false
C10	CD1	LEU- 346	3.9	0	Hydrophobic	false
C17	CB	LEU- 346	4.14	0	Hydrophobic	false
C09	CG	LEU- 346	4.34	0	Hydrophobic	false
C08	CD1	LEU- 346	3.27	0	Hydrophobic	false
C16	CD1	LEU- 346	3.7	0	Hydrophobic	false
C18	CG2	THR- 347	4.23	0	Hydrophobic	false
C10	CD2	LEU- 349	3.87	0	Hydrophobic	false
C09	CB	ALA- 350	4.04	0	Hydrophobic	false
C17	CB	ALA- 350	3.66	0	Hydrophobic	false
O12	OE2	GLU- 353	2.96	124.51	H-Bond (Ligand Donor)	false
C16	CD1	LEU- 384	4.45	0	Hydrophobic	false
C10	CD1	LEU- 387	4.48	0	Hydrophobic	false
C13	CB	LEU- 387	3.56	0	Hydrophobic	false
C04	CE	MET- 388	4.15	0	Hydrophobic	false
C13	CB	LEU- 391	3.65	0	Hydrophobic	false
C14	CD2	LEU- 391	3.99	0	Hydrophobic	false
O12	NH2	ARG- 394	2.88	169.55	H-Bond (Protein Donor)	false
C01	CB	MET- 421	3.9	0	Hydrophobic	false
C01	CB	ILE- 424	4.33	0	Hydrophobic	false
C02	CG2	ILE- 424	3.81	0	Hydrophobic	false
C01	CB	PHE- 425	3.67	0	Hydrophobic	false
C02	CD1	LEU- 428	3.97	0	Hydrophobic	false
F23	CB	HIS- 524	4.06	0	Hydrophobic	false
F24	CB	HIS- 524	4.04	0	Hydrophobic	false
F24	CB	LEU- 525	4.04	0	Hydrophobic	false
F24	SD	MET- 528	4.03	0	Hydrophobic	false
O12	O	HOH- 706	2.55	149.31	H-Bond (Protein Donor)	false