scPDB - 2ayr entry

Protein Data Bank Entry:

PDB ID : 2ayr

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-09-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.330	9.330	9.330	0.000	9.330	1

List of CHEMBLId :

CHEMBL243789

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:	37.263
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.689	560.250

% Hydrophobic	% Polar
57.23	42.77
According to VolSite

Ligand :

HET Code:	L4G
Formula:	C30H32NO5S
Molecular weight:	518.644 g/mol
DrugBank ID:	-
Buried Surface Area:	73.96 %
Polar Surface area:	85.65 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
31.7975	-1.2207	25.4939

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
O23	O	HOH- 1	2.86	147.77	H-Bond (Protein Donor)	false
C27	CE	MET- 343	4.05	0	Hydrophobic	false
C18	CE	MET- 343	3.6	0	Hydrophobic	false
C15	CE	MET- 343	3.4	0	Hydrophobic	false
C1	CB	LEU- 346	4.49	0	Hydrophobic	false
C11	CD1	LEU- 346	4.05	0	Hydrophobic	false
C15	CB	LEU- 346	4.04	0	Hydrophobic	false
C30	CG2	THR- 347	4.27	0	Hydrophobic	false
C20	CB	THR- 347	4.11	0	Hydrophobic	false
C14	CD2	LEU- 349	3.94	0	Hydrophobic	false
C8	CB	ALA- 350	3.92	0	Hydrophobic	false
C9	CB	ALA- 350	3.99	0	Hydrophobic	false
C21	CB	ALA- 350	3.76	0	Hydrophobic	false
N32	OD1	ASP- 351	2.75	142.82	H-Bond (Ligand Donor)	false
N32	OD1	ASP- 351	2.75	0	Ionic (Ligand Cationic)	false
O23	OE2	GLU- 353	3.08	126.26	H-Bond (Ligand Donor)	false
O23	OE1	GLU- 353	2.53	140.02	H-Bond (Ligand Donor)	false
C36	CD2	LEU- 354	3.82	0	Hydrophobic	false
C36	CZ3	TRP- 383	3.8	0	Hydrophobic	false
C37	CH2	TRP- 383	4.04	0	Hydrophobic	false
C16	CD1	LEU- 384	4.06	0	Hydrophobic	false
C16	CD1	LEU- 387	4.42	0	Hydrophobic	false
C13	CB	LEU- 387	3.86	0	Hydrophobic	false
C10	CE	MET- 388	4.1	0	Hydrophobic	false
C12	CG	MET- 388	3.92	0	Hydrophobic	false
C13	CB	LEU- 391	3.99	0	Hydrophobic	false
C12	CD2	LEU- 391	3.76	0	Hydrophobic	false
O23	NH2	ARG- 394	2.76	152.05	H-Bond (Protein Donor)	false
C27	CG1	VAL- 418	3.94	0	Hydrophobic	false
C18	CE	MET- 421	3.52	0	Hydrophobic	false
C10	CG2	ILE- 424	4.42	0	Hydrophobic	false
C17	CD1	ILE- 424	3.69	0	Hydrophobic	false
C6	CD1	LEU- 428	4.35	0	Hydrophobic	false
C27	CB	HIS- 524	3.79	0	Hydrophobic	false
C21	CD1	LEU- 525	3.81	0	Hydrophobic	false
C27	CD2	LEU- 525	4.41	0	Hydrophobic	false
C30	CD2	LEU- 525	4.3	0	Hydrophobic	false
C20	CD2	LEU- 525	3.76	0	Hydrophobic	false
C27	CE	MET- 528	3.68	0	Hydrophobic	false
C37	CD1	LEU- 536	3.74	0	Hydrophobic	false