scPDB - 4ivw entry

Protein Data Bank Entry:

PDB ID : 4ivw

Resolution :2.060 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
A	100 %

Ligand binding site composition:

B-Factor:	42.593
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.857	361.125

% Hydrophobic	% Polar
81.31	18.69
According to VolSite

Ligand :

HET Code:	1GJ
Formula:	C21H15F3N2O2
Molecular weight:	384.351 g/mol
DrugBank ID:	-
Buried Surface Area:	84.6 %
Polar Surface area:	58.28 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
20.0782	-2.32054	5.45239

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
F14	CE	MET- 343	3.95	0	Hydrophobic	false
C24	CE	MET- 343	3.53	0	Hydrophobic	false
C26	CG	LEU- 346	4.35	0	Hydrophobic	false
C25	CB	LEU- 346	3.77	0	Hydrophobic	false
O27	O	LEU- 346	2.83	158.66	H-Bond (Ligand Donor)	false
C23	CB	THR- 347	3.65	0	Hydrophobic	false
C28	CD2	LEU- 349	4.25	0	Hydrophobic	false
C25	CB	ALA- 350	4.46	0	Hydrophobic	false
C20	CB	ALA- 350	3.83	0	Hydrophobic	false
C26	CB	ALA- 350	4.06	0	Hydrophobic	false
C19	CZ3	TRP- 383	4.33	0	Hydrophobic	false
F13	CD2	LEU- 384	4.27	0	Hydrophobic	false
C19	CD1	LEU- 384	3.74	0	Hydrophobic	false
C19	CD1	LEU- 387	3.91	0	Hydrophobic	false
C26	CD1	LEU- 387	4.49	0	Hydrophobic	false
C03	CB	LEU- 387	3.69	0	Hydrophobic	false
C04	CG	MET- 388	4.47	0	Hydrophobic	false
F13	CE	MET- 388	4.29	0	Hydrophobic	false
C03	CB	LEU- 391	3.82	0	Hydrophobic	false
C04	CD2	LEU- 391	4.1	0	Hydrophobic	false
O01	NH2	ARG- 394	2.91	144.56	H-Bond (Protein Donor)	false
F15	CE	MET- 421	3.44	0	Hydrophobic	false
F15	CD1	ILE- 424	3.27	0	Hydrophobic	false
F15	CB	HIS- 524	3.61	0	Hydrophobic	false
F14	CD2	LEU- 525	3.35	0	Hydrophobic	false
C19	CD1	LEU- 525	4.31	0	Hydrophobic	false
C21	CD1	LEU- 525	3.78	0	Hydrophobic	false
F13	CG	LEU- 525	3.54	0	Hydrophobic	false
C24	CD2	LEU- 525	3.75	0	Hydrophobic	false
C23	CE	MET- 528	3.89	0	Hydrophobic	false
C23	CD1	LEU- 536	3.99	0	Hydrophobic	false
C21	CD2	LEU- 540	3.88	0	Hydrophobic	false
C22	CD1	LEU- 540	3.87	0	Hydrophobic	false
O01	O	HOH- 703	3.14	179.98	H-Bond (Protein Donor)	false