scPDB - 4zn7 entry

Protein Data Bank Entry:

PDB ID : 4zn7

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2015-05-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.310	9.520	9.580	0.150	9.660	3

List of CHEMBLId :

CHEMBL411

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:	33.471
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.685	317.250

% Hydrophobic	% Polar
76.60	23.40
According to VolSite

Ligand :

HET Code:	DES
Formula:	C18H20O2
Molecular weight:	268.350 g/mol
DrugBank ID:	DB00255
Buried Surface Area:	78.24 %
Polar Surface area:	40.46 Å2

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

Mass center Coordinates

X	Y	Z
-2.4963	-3.3815	22.07

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
CP4	CE	MET- 343	3.6	0	Hydrophobic	false
CP5	CB	LEU- 346	4.07	0	Hydrophobic	false
C8	CD1	LEU- 346	3.93	0	Hydrophobic	false
CP5	CG2	THR- 347	4.47	0	Hydrophobic	false
C4	CD2	LEU- 349	4.47	0	Hydrophobic	false
CP9	CB	ALA- 350	3.61	0	Hydrophobic	false
C5	CB	ALA- 350	3.92	0	Hydrophobic	false
O3	OE1	GLU- 353	2.6	149.8	H-Bond (Ligand Donor)	false
O3	OE2	GLU- 353	3.13	132.55	H-Bond (Ligand Donor)	false
CP8	CD1	LEU- 384	3.75	0	Hydrophobic	false
C1	CD1	LEU- 384	4.5	0	Hydrophobic	false
CP8	CD1	LEU- 387	4.41	0	Hydrophobic	false
C4	CD1	LEU- 387	4.31	0	Hydrophobic	false
C2	CB	LEU- 387	3.74	0	Hydrophobic	false
C1	CG	MET- 388	4.39	0	Hydrophobic	false
C9	CE	MET- 388	4.44	0	Hydrophobic	false
C3	CB	LEU- 391	4.41	0	Hydrophobic	false
C2	CD2	LEU- 391	3.83	0	Hydrophobic	false
O3	NH2	ARG- 394	3.41	158.5	H-Bond (Protein Donor)	false
C8	CE1	PHE- 404	3.87	0	Hydrophobic	false
C8	CE	MET- 421	4.46	0	Hydrophobic	false
C9	SD	MET- 421	4.22	0	Hydrophobic	false
CP3	CE	MET- 421	3.43	0	Hydrophobic	false
C9	CG2	ILE- 424	4.11	0	Hydrophobic	false
C9	CD1	LEU- 428	4.25	0	Hydrophobic	false
CP2	CB	HIS- 524	4.27	0	Hydrophobic	false
CP9	CD2	LEU- 525	4.25	0	Hydrophobic	false
CP2	CB	LEU- 525	4.01	0	Hydrophobic	false
CP3	CD1	LEU- 525	4.22	0	Hydrophobic	false
CP9	CD1	LEU- 540	3.96	0	Hydrophobic	false