scPDB - 4iv2 entry

Protein Data Bank Entry:

PDB ID : 4iv2

Resolution :2.140 Å

Experimental Method : X-ray

Deposition Date : 2013-01-22

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:	37.570
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.990	570.375

% Hydrophobic	% Polar
76.92	23.08
According to VolSite

Ligand :

HET Code:	1GR
Formula:	C18H17F3N2O2
Molecular weight:	350.335 g/mol
DrugBank ID:	-
Buried Surface Area:	73.84 %
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:	4

Mass center Coordinates

X	Y	Z
12.2278	21.7748	31.862

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
C01	SD	MET- 343	4.24	0	Hydrophobic	false
F01	SD	MET- 343	3.85	0	Hydrophobic	false
C01	CD1	LEU- 346	3.66	0	Hydrophobic	false
C14	CB	LEU- 346	4.43	0	Hydrophobic	false
C09	CG2	THR- 347	4.29	0	Hydrophobic	false
C15	CD2	LEU- 349	4.08	0	Hydrophobic	false
C10	CB	ALA- 350	4.16	0	Hydrophobic	false
C14	CB	ALA- 350	4.15	0	Hydrophobic	false
O01	OE1	GLU- 353	2.57	138.64	H-Bond (Ligand Donor)	false
C11	CD1	LEU- 384	4.07	0	Hydrophobic	false
C15	CD1	LEU- 387	4.38	0	Hydrophobic	false
C17	CB	LEU- 387	3.68	0	Hydrophobic	false
C04	CE	MET- 388	3.89	0	Hydrophobic	false
F03	CE	MET- 388	4.47	0	Hydrophobic	false
C17	CB	LEU- 391	3.8	0	Hydrophobic	false
C18	CD2	LEU- 391	4.08	0	Hydrophobic	false
O01	NH2	ARG- 394	2.81	142.87	H-Bond (Protein Donor)	false
C03	CE1	PHE- 404	3.29	0	Hydrophobic	false
F01	CE	MET- 421	3.31	0	Hydrophobic	false
F02	CE	MET- 421	4.43	0	Hydrophobic	false
C01	SD	MET- 421	3.53	0	Hydrophobic	false
C07	SD	MET- 421	4.06	0	Hydrophobic	false
C04	CG2	ILE- 424	4.09	0	Hydrophobic	false
C03	CD1	LEU- 428	3.49	0	Hydrophobic	false
F02	CB	HIS- 524	3.99	0	Hydrophobic	false
F02	CG	LEU- 525	3.64	0	Hydrophobic	false
C08	CG	LEU- 525	3.76	0	Hydrophobic	false
C09	CD2	LEU- 525	4.29	0	Hydrophobic	false
F02	SD	MET- 528	4.18	0	Hydrophobic	false
O01	O	HOH- 714	3.08	146.65	H-Bond (Protein Donor)	false