scPDB - 2iog entry

Protein Data Bank Entry:

PDB ID : 2iog

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2006-10-10

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:	35.756
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.890	499.500

% Hydrophobic	% Polar
72.97	27.03
According to VolSite

Ligand :

HET Code:	IOG
Formula:	C33H40N3O3
Molecular weight:	526.689 g/mol
DrugBank ID:	-
Buried Surface Area:	78.64 %
Polar Surface area:	78.79 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
32.6137	-0.967256	25.645

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
C9	CD1	LEU- 346	3.9	0	Hydrophobic	false
C11	CD1	LEU- 346	4.12	0	Hydrophobic	false
C20	CB	LEU- 346	4.46	0	Hydrophobic	false
C20	CB	THR- 347	4.47	0	Hydrophobic	false
C32	CG2	THR- 347	3.42	0	Hydrophobic	false
C32	CB	ALA- 350	4.25	0	Hydrophobic	false
C6	CB	ALA- 350	4.15	0	Hydrophobic	false
C21	CB	ALA- 350	4	0	Hydrophobic	false
N34	OD1	ASP- 351	2.87	135.82	H-Bond (Ligand Donor)	false
N34	OD1	ASP- 351	2.87	0	Ionic (Ligand Cationic)	false
O5	OE2	GLU- 353	2.57	153.12	H-Bond (Ligand Donor)	false
C37	CD2	LEU- 354	3.87	0	Hydrophobic	false
C37	CH2	TRP- 383	3.82	0	Hydrophobic	false
C38	CZ3	TRP- 383	3.99	0	Hydrophobic	false
C15	CD2	LEU- 384	4.33	0	Hydrophobic	false
C23	CD1	LEU- 384	3.96	0	Hydrophobic	false
C8	CD1	LEU- 384	3.9	0	Hydrophobic	false
C3	CB	LEU- 387	3.69	0	Hydrophobic	false
C6	CD1	LEU- 387	4.07	0	Hydrophobic	false
C2	CG	MET- 388	4.11	0	Hydrophobic	false
C2	CD2	LEU- 391	3.91	0	Hydrophobic	false
C3	CB	LEU- 391	3.8	0	Hydrophobic	false
O5	NH2	ARG- 394	3.26	151.89	H-Bond (Protein Donor)	false
C9	CE1	PHE- 404	3.8	0	Hydrophobic	false
C29	CG1	VAL- 418	3.69	0	Hydrophobic	false
C11	CG	MET- 421	4.41	0	Hydrophobic	false
C27	CB	MET- 421	3.95	0	Hydrophobic	false
C11	CG2	ILE- 424	3.55	0	Hydrophobic	false
C15	CD1	ILE- 424	4.46	0	Hydrophobic	false
C26	CD1	ILE- 424	3.84	0	Hydrophobic	false
C11	CE2	PHE- 425	3.77	0	Hydrophobic	false
C9	CD1	LEU- 428	4.46	0	Hydrophobic	false
C11	CD1	LEU- 428	4.05	0	Hydrophobic	false
C28	CB	HIS- 524	3.66	0	Hydrophobic	false
C15	CG	LEU- 525	4.26	0	Hydrophobic	false
C24	CG	LEU- 525	3.77	0	Hydrophobic	false
C19	CD2	LEU- 525	3.61	0	Hydrophobic	false
C23	CD1	LEU- 525	3.86	0	Hydrophobic	false
C30	CG	MET- 528	4.04	0	Hydrophobic	false
C29	CE	MET- 528	3.42	0	Hydrophobic	false
C19	SG	CYS- 530	3.95	0	Hydrophobic	false
C21	SG	CYS- 530	3.74	0	Hydrophobic	false
C32	CB	CYS- 530	4.47	0	Hydrophobic	false
C36	CG	LYS- 531	3.72	0	Hydrophobic	false
C36	CD1	LEU- 536	4.17	0	Hydrophobic	false
C37	CD2	LEU- 536	4.35	0	Hydrophobic	false
O5	O	HOH- 605	3.13	136.11	H-Bond (Protein Donor)	false