scPDB - 1a27 entry

Protein Data Bank Entry:

PDB ID : 1a27

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1998-01-16

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:	34.417
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)
1.353	769.500

% Hydrophobic	% Polar
63.16	36.84
According to VolSite

Ligand :

HET Code:	EST
Formula:	C18H24O2
Molecular weight:	272.382 g/mol
DrugBank ID:	DB00783
Buried Surface Area:	70.18 %
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
12.9405	5.89185	-7.80495

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
O17	OG	SER- 142	3.07	134.14	H-Bond (Protein Donor)	false
C1	CG2	VAL- 143	4.13	0	Hydrophobic	false
C11	CG2	VAL- 143	3.23	0	Hydrophobic	false
C2	CE	MET- 147	3.46	0	Hydrophobic	false
C14	CD1	LEU- 149	3.91	0	Hydrophobic	false
C5	CD2	LEU- 149	4.14	0	Hydrophobic	false
C8	CD1	LEU- 149	3.44	0	Hydrophobic	false
C18	CE2	TYR- 155	3.63	0	Hydrophobic	false
C9	CG	PRO- 187	4.33	0	Hydrophobic	false
C16	CE2	PHE- 192	4.34	0	Hydrophobic	false
C16	CE	MET- 193	3.7	0	Hydrophobic	false
C6	CB	SER- 222	4.39	0	Hydrophobic	false
C9	CG1	VAL- 225	4.44	0	Hydrophobic	false
C4	CG2	VAL- 225	3.87	0	Hydrophobic	false
C5	CG1	VAL- 225	3.69	0	Hydrophobic	false
C2	CE1	PHE- 259	3.21	0	Hydrophobic	false
C4	CE	MET- 279	3.5	0	Hydrophobic	false
C17	C4N	NAP- 360	3.5	0	Hydrophobic	false