scPDB - 1x7e entry

Protein Data Bank Entry:

PDB ID : 1x7e

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2004-08-13

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:	11.717
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.659	344.250

% Hydrophobic	% Polar
75.49	24.51
According to VolSite

Ligand :

HET Code:	244
Formula:	C16H11NO3
Molecular weight:	265.263 g/mol
DrugBank ID:	DB06927
Buried Surface Area:	70.39 %
Polar Surface area:	77.39 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:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
26.5454	18.9925	23.2305

Binding mode :

What is Poseview ?

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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
C6	CE	MET- 343	3.98	0	Hydrophobic	false
C4	CB	LEU- 346	4.31	0	Hydrophobic	false
C22	CD2	LEU- 349	3.81	0	Hydrophobic	false
C23	CB	ALA- 350	3.6	0	Hydrophobic	false
O28	OE2	GLU- 353	3.2	130.98	H-Bond (Ligand Donor)	false
O28	OE1	GLU- 353	2.67	143.66	H-Bond (Ligand Donor)	false
C20	CB	LEU- 387	4.04	0	Hydrophobic	false
C22	CD1	LEU- 387	4.44	0	Hydrophobic	false
C20	CD2	LEU- 391	3.87	0	Hydrophobic	false
O28	NH2	ARG- 394	3.26	153.52	H-Bond (Protein Donor)	false
C13	SD	MET- 421	3.88	0	Hydrophobic	false
C1	CE	MET- 421	3.33	0	Hydrophobic	false
C13	CG2	ILE- 424	3.66	0	Hydrophobic	false
O12	ND1	HIS- 524	2.71	156.9	H-Bond (Ligand Donor)	false
C5	CD1	LEU- 525	3.79	0	Hydrophobic	false