scPDB - 1xqc entry

Protein Data Bank Entry:

PDB ID : 1xqc

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2004-10-12

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	97 %
C	3 %

Ligand binding site composition:

B-Factor:	39.111
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.711	732.375

% Hydrophobic	% Polar
69.12	30.88
According to VolSite

Ligand :

HET Code:	AEJ
Formula:	C29H34N3O
Molecular weight:	440.600 g/mol
DrugBank ID:	DB03802
Buried Surface Area:	69.99 %
Polar Surface area:	31.15 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
14.1155	3.64961	36.4803

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
C45	CE	MET- 343	4.23	0	Hydrophobic	false
C47	SD	MET- 343	3.76	0	Hydrophobic	false
C49	CE	MET- 343	4.38	0	Hydrophobic	false
C15	CE	MET- 343	3.94	0	Hydrophobic	false
C45	CD1	LEU- 346	4.33	0	Hydrophobic	false
C17	CB	LEU- 346	4.24	0	Hydrophobic	false
C8	CG2	THR- 347	3.83	0	Hydrophobic	false
C37	CD2	LEU- 349	4.08	0	Hydrophobic	false
C4	CB	ALA- 350	4.02	0	Hydrophobic	false
C35	CB	ALA- 350	3.5	0	Hydrophobic	false
C22	CB	ALA- 350	3.46	0	Hydrophobic	false
N1	OD1	ASP- 351	2.75	159.36	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 351	2.75	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 351	3.99	0	Ionic (Ligand Cationic)	false
O42	OE2	GLU- 353	2.78	138.69	H-Bond (Ligand Donor)	false
O42	OE1	GLU- 353	3.16	136.86	H-Bond (Ligand Donor)	false
C55	CD2	LEU- 354	4.05	0	Hydrophobic	false
C4	CH2	TRP- 383	3.51	0	Hydrophobic	false
C55	CH2	TRP- 383	3.82	0	Hydrophobic	false
C20	CD1	LEU- 384	3.94	0	Hydrophobic	false
C40	CB	LEU- 387	3.87	0	Hydrophobic	false
C22	CD1	LEU- 387	3.89	0	Hydrophobic	false
C27	CE	MET- 388	4.17	0	Hydrophobic	false
C30	CG	MET- 388	4.17	0	Hydrophobic	false
C30	CD2	LEU- 391	3.94	0	Hydrophobic	false
O42	NH2	ARG- 394	2.92	141.1	H-Bond (Protein Donor)	false
C24	CE1	PHE- 404	4.15	0	Hydrophobic	false
C30	CE1	PHE- 404	4.1	0	Hydrophobic	false
C47	CG1	VAL- 418	4.44	0	Hydrophobic	false
C45	SD	MET- 421	4.28	0	Hydrophobic	false
C51	CD1	ILE- 424	3.81	0	Hydrophobic	false
C53	CD1	LEU- 525	4.27	0	Hydrophobic	false
C8	CD2	LEU- 525	4.17	0	Hydrophobic	false
C51	CD2	LEU- 525	3.97	0	Hydrophobic	false
C22	CD1	LEU- 525	3.75	0	Hydrophobic	false
C15	CD2	LEU- 525	3.74	0	Hydrophobic	false
C58	CD2	LEU- 536	3.4	0	Hydrophobic	false
C58	CD2	LEU- 539	4.09	0	Hydrophobic	false
O42	O	HOH- 1003	2.99	132.8	H-Bond (Protein Donor)	false