scPDB - 1yin entry

Protein Data Bank Entry:

PDB ID : 1yin

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2005-01-12

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:	40.752
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.777	644.625

% Hydrophobic	% Polar
68.59	31.41
According to VolSite

Ligand :

HET Code:	CM3
Formula:	C29H33FNO4
Molecular weight:	478.575 g/mol
DrugBank ID:	-
Buried Surface Area:	69.63 %
Polar Surface area:	63.36 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
31.6324	-1.5754	25.389

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
C22	SD	MET- 343	3.95	0	Hydrophobic	false
C4	CB	LEU- 346	4.19	0	Hydrophobic	false
C2	CB	LEU- 346	3.67	0	Hydrophobic	false
C23	CB	THR- 347	4.2	0	Hydrophobic	false
C28	CG2	THR- 347	3.89	0	Hydrophobic	false
C5	CB	LEU- 349	4.34	0	Hydrophobic	false
C6	CG	LEU- 349	4.15	0	Hydrophobic	false
C5	CB	ALA- 350	3.95	0	Hydrophobic	false
C25	CB	ALA- 350	3.47	0	Hydrophobic	false
N30	OD1	ASP- 351	2.71	139.31	H-Bond (Ligand Donor)	false
N30	OD1	ASP- 351	2.71	0	Ionic (Ligand Cationic)	false
N30	OD2	ASP- 351	3.96	0	Ionic (Ligand Cationic)	false
O8	OE2	GLU- 353	2.78	136.23	H-Bond (Ligand Donor)	false
C33	CD2	LEU- 354	3.45	0	Hydrophobic	false
C34	CZ3	TRP- 383	3.79	0	Hydrophobic	false
C15	CD1	LEU- 384	4.42	0	Hydrophobic	false
C25	CD1	LEU- 384	4.22	0	Hydrophobic	false
F10	CB	LEU- 387	3.7	0	Hydrophobic	false
F10	CG	MET- 388	4.11	0	Hydrophobic	false
C13	CG	MET- 388	4.27	0	Hydrophobic	false
C15	CE	MET- 388	4.17	0	Hydrophobic	false
C9	CD2	LEU- 391	4.19	0	Hydrophobic	false
F10	CB	LEU- 391	3.86	0	Hydrophobic	false
C13	CD2	LEU- 391	3.82	0	Hydrophobic	false
O8	NH2	ARG- 394	3.33	141.87	H-Bond (Protein Donor)	false
C13	CE1	PHE- 404	4.06	0	Hydrophobic	false
C20	SD	MET- 421	3.76	0	Hydrophobic	false
C19	CG1	ILE- 424	4.24	0	Hydrophobic	false
C17	CD1	ILE- 424	3.73	0	Hydrophobic	false
C13	CD1	LEU- 428	3.61	0	Hydrophobic	false
C17	CB	HIS- 524	4.16	0	Hydrophobic	false
O18	ND1	HIS- 524	2.66	145.24	H-Bond (Ligand Donor)	false
C28	CD1	LEU- 525	4.2	0	Hydrophobic	false
C16	CD2	LEU- 525	4.04	0	Hydrophobic	false
C23	CD2	LEU- 525	3.87	0	Hydrophobic	false
C24	CD1	LEU- 525	3.56	0	Hydrophobic	false
C33	CD1	LEU- 536	3.3	0	Hydrophobic	false
C32	CD2	LEU- 539	4.21	0	Hydrophobic	false