scPDB - 1iol entry

Protein Data Bank Entry:

PDB ID : 1iol

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1996-06-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Estradiol 17-beta-dehydrogenase 1
ID:	DHB1_HUMAN
AC:	P14061
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.62

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	31.567
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.528	1215.000

% Hydrophobic	% Polar
51.94	48.06
According to VolSite

Ligand :

HET Code:	EST
Formula:	C18H24O2
Molecular weight:	272.382 g/mol
DrugBank ID:	DB00783
Buried Surface Area:	57.66 %
Polar Surface area:	40.46 Å2

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

Mass center Coordinates

X	Y	Z
10.9074	8.71185	-11.1573

Binding mode :

What is Poseview ?

2D View
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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
O17	OG	SER- 142	3.16	164.08	H-Bond (Protein Donor)	false
C12	CG2	VAL- 143	3.46	0	Hydrophobic	false
C18	CD1	LEU- 149	3.7	0	Hydrophobic	false
C8	CD1	LEU- 149	4.05	0	Hydrophobic	false
C2	CD2	LEU- 149	4.24	0	Hydrophobic	false
C18	CE2	TYR- 155	3.93	0	Hydrophobic	false
C15	CE	MET- 193	3.84	0	Hydrophobic	false
C6	CZ	TYR- 218	4.41	0	Hydrophobic	false
O3	NE2	HIS- 221	3.18	173.73	H-Bond (Protein Donor)	false
C4	CG2	VAL- 225	4.13	0	Hydrophobic	false
C5	CG1	VAL- 225	4.28	0	Hydrophobic	false
C11	CZ	PHE- 259	4.5	0	Hydrophobic	false
C1	CE1	PHE- 259	3.21	0	Hydrophobic	false