scPDB - 3lpg entry

Protein Data Bank Entry:

PDB ID : 3lpg

Resolution :2.420 Å

Experimental Method : X-ray

Deposition Date : 2010-02-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-glucuronidase
ID:	BGLR_ECOLI
AC:	P05804
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.2.1.31

Chains:

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

Ligand binding site composition:

B-Factor:	46.955
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.253	988.875

% Hydrophobic	% Polar
45.05	54.95
According to VolSite

Ligand :

HET Code:	Z78
Formula:	C20H20FN3O3
Molecular weight:	369.389 g/mol
DrugBank ID:	-
Buried Surface Area:	44.27 %
Polar Surface area:	81.67 Å2

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

Mass center Coordinates

X	Y	Z
-25.7035	7.02919	-5.86096

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
CAO	CD2	LEU- 361	4.37	0	Hydrophobic	false
CAZ	CD2	LEU- 361	4.47	0	Hydrophobic	false
CAH	CB	ILE- 363	3.6	0	Hydrophobic	false
CAL	CG	MET- 447	3.85	0	Hydrophobic	false
CAJ	CB	PHE- 448	4.16	0	Hydrophobic	false
CAO	CE1	TYR- 472	3.61	0	Hydrophobic	false
CAP	CZ	TYR- 472	3.67	0	Hydrophobic	false
CAL	CB	TYR- 472	4.31	0	Hydrophobic	false
CAA	CG2	VAL- 473	3.91	0	Hydrophobic	false
FAE	CD1	LEU- 561	3.33	0	Hydrophobic	false
N1	O	HOH- 667	2.74	156.62	H-Bond (Ligand Donor)	false