scPDB - 1equ entry

Protein Data Bank Entry:

PDB ID : 1equ

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 1998-12-02

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:	25.177
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.166	516.375

% Hydrophobic	% Polar
60.13	39.87
According to VolSite

Ligand :

HET Code:	EQI
Formula:	C18H20O2
Molecular weight:	268.350 g/mol
DrugBank ID:	DB02187
Buried Surface Area:	64.69 %
Polar Surface area:	37.29 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
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
10.1535	27.6355	34.4487

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
C19	CB	VAL- 143	3.65	0	Hydrophobic	false
C18	CG2	VAL- 143	3.67	0	Hydrophobic	false
C10	CD1	LEU- 149	3.21	0	Hydrophobic	false
C27	CD1	LEU- 149	3.57	0	Hydrophobic	false
C4	CD1	LEU- 149	3.31	0	Hydrophobic	false
C24	CE2	TYR- 155	4.47	0	Hydrophobic	false
C25	CZ	TYR- 155	3.96	0	Hydrophobic	false
C27	CE2	TYR- 155	3.92	0	Hydrophobic	false
C13	CG	PRO- 187	3.89	0	Hydrophobic	false
C25	CE2	PHE- 192	3.5	0	Hydrophobic	false
C10	CE1	TYR- 218	3.9	0	Hydrophobic	false
O1	NE2	HIS- 221	3.27	162.21	H-Bond (Protein Donor)	false
C6	CG2	VAL- 225	4.21	0	Hydrophobic	false
C4	CG1	VAL- 225	4.29	0	Hydrophobic	false