scPDB - 4iw6 entry

Protein Data Bank Entry:

PDB ID : 4iw6

Resolution :1.980 Å

Experimental Method : X-ray

Deposition Date : 2013-01-23

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:	43.069
Number of residues:	39
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.881	351.000

% Hydrophobic	% Polar
81.73	18.27
According to VolSite

Ligand :

HET Code:	1GU
Formula:	C18H15F3N2O2
Molecular weight:	348.319 g/mol
DrugBank ID:	-
Buried Surface Area:	81.26 %
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
12.5435	5.62388	32.5724

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
F12	CE	MET- 343	4.2	0	Hydrophobic	false
O25	O	LEU- 346	2.54	156.77	H-Bond (Ligand Donor)	false
C03	CG2	THR- 347	4.09	0	Hydrophobic	false
C23	CD2	LEU- 349	4.33	0	Hydrophobic	false
C04	CB	ALA- 350	4	0	Hydrophobic	false
C24	CB	ALA- 350	3.91	0	Hydrophobic	false
O22	OE1	GLU- 353	2.58	133.5	H-Bond (Ligand Donor)	false
C04	CZ3	TRP- 383	4.4	0	Hydrophobic	false
C04	CD1	LEU- 384	3.78	0	Hydrophobic	false
C23	CD1	LEU- 387	4.38	0	Hydrophobic	false
C20	CB	LEU- 387	3.61	0	Hydrophobic	false
C19	CG	MET- 388	4.32	0	Hydrophobic	false
C19	CD2	LEU- 391	4.12	0	Hydrophobic	false
C20	CB	LEU- 391	3.85	0	Hydrophobic	false
O22	NH2	ARG- 394	3.04	154.19	H-Bond (Protein Donor)	false
F10	CG	MET- 421	3.92	0	Hydrophobic	false
F12	SD	MET- 421	3.87	0	Hydrophobic	false
F10	CG1	ILE- 424	3.93	0	Hydrophobic	false
C09	CD1	ILE- 424	4.07	0	Hydrophobic	false
F10	CB	HIS- 524	4.02	0	Hydrophobic	false
F11	CB	HIS- 524	4.32	0	Hydrophobic	false
F11	CG	LEU- 525	3.67	0	Hydrophobic	false
C03	CD1	LEU- 525	4.01	0	Hydrophobic	false
F12	CD2	LEU- 525	3.85	0	Hydrophobic	false
O22	O	HOH- 703	3.09	149.27	H-Bond (Protein Donor)	false