scPDB - 1uom entry

Protein Data Bank Entry:

PDB ID : 1uom

Resolution :2.280 Å

Experimental Method : X-ray

Deposition Date : 2003-04-11

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:	36.312
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.571	546.750

% Hydrophobic	% Polar
73.46	26.54
According to VolSite

Ligand :

HET Code:	PTI
Formula:	C28H33N2O2
Molecular weight:	429.574 g/mol
DrugBank ID:	DB04471
Buried Surface Area:	65.34 %
Polar Surface area:	37.14 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
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
-2.04656	51.9419	24.7949

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
C58	CE	MET- 343	4.42	0	Hydrophobic	false
C28	CE	MET- 343	3.58	0	Hydrophobic	false
C35	CG	LEU- 346	4.17	0	Hydrophobic	false
C46	CB	LEU- 346	4.45	0	Hydrophobic	false
C56	CD2	LEU- 346	4.19	0	Hydrophobic	false
C28	CB	LEU- 346	3.67	0	Hydrophobic	false
C21	CG2	THR- 347	3.55	0	Hydrophobic	false
C26	CB	THR- 347	4.17	0	Hydrophobic	false
C48	CD2	LEU- 349	3.97	0	Hydrophobic	false
C46	CB	ALA- 350	3.63	0	Hydrophobic	false
C33	CB	ALA- 350	3.65	0	Hydrophobic	false
N1	OD1	ASP- 351	2.94	161.87	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 351	2.94	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 351	3.94	0	Ionic (Ligand Cationic)	false
O53	OE1	GLU- 353	2.84	132.11	H-Bond (Ligand Donor)	false
O53	OE2	GLU- 353	2.7	139.96	H-Bond (Ligand Donor)	false
C6	CD2	LEU- 354	3.96	0	Hydrophobic	false
C6	CZ3	TRP- 383	4.18	0	Hydrophobic	false
C41	CD1	LEU- 384	4.46	0	Hydrophobic	false
C64	CD1	LEU- 384	4.37	0	Hydrophobic	false
C31	CD1	LEU- 384	3.71	0	Hydrophobic	false
C48	CD1	LEU- 387	4.42	0	Hydrophobic	false
C31	CD1	LEU- 387	4.3	0	Hydrophobic	false
C51	CB	LEU- 387	3.73	0	Hydrophobic	false
C38	CE	MET- 388	4.16	0	Hydrophobic	false
C41	CG	MET- 388	3.74	0	Hydrophobic	false
C41	CD2	LEU- 391	3.9	0	Hydrophobic	false
O53	NH2	ARG- 394	3.04	142.34	H-Bond (Protein Donor)	false
C58	CG	MET- 421	4.36	0	Hydrophobic	false
C60	CD1	ILE- 424	3.55	0	Hydrophobic	false
C38	CD1	LEU- 428	4.27	0	Hydrophobic	false
C60	CB	HIS- 524	3.97	0	Hydrophobic	false
C21	CD2	LEU- 525	4.07	0	Hydrophobic	false
C25	CD2	LEU- 525	3.66	0	Hydrophobic	false
C26	CD1	LEU- 525	3.8	0	Hydrophobic	false
C62	CD1	LEU- 525	3.8	0	Hydrophobic	false
C9	CD1	LEU- 536	3.75	0	Hydrophobic	false
C9	CD2	LEU- 539	3.63	0	Hydrophobic	false
O53	O	HOH- 2025	2.88	134.25	H-Bond (Protein Donor)	false