scPDB - 4j0j entry

Protein Data Bank Entry:

PDB ID : 4j0j

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2013-01-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tannase
ID:	B3Y018_LACPN
AC:	B3Y018
Organism:	Lactobacillus plantarum
Reign:	Bacteria
TaxID:	1590
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	33.857
Number of residues:	21
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.034	1042.875

% Hydrophobic	% Polar
45.31	54.69
According to VolSite

Ligand :

HET Code:	E35
Formula:	C9H10O4
Molecular weight:	182.173 g/mol
DrugBank ID:	-
Buried Surface Area:	55.53 %
Polar Surface area:	66.76 Å2

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

Mass center Coordinates

X	Y	Z
16.8864	95.517	70.9457

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
C06	CB	SER- 163	4.11	0	Hydrophobic	false
O05	N	ALA- 164	3.17	162.73	H-Bond (Protein Donor)	false
C13	CB	ALA- 164	4.19	0	Hydrophobic	false
C11	CG2	ILE- 206	3.64	0	Hydrophobic	false
C06	CG1	ILE- 206	4.13	0	Hydrophobic	false
O09	NZ	LYS- 343	2.53	155.54	H-Bond (Protein Donor)	false
C08	CB	ASP- 421	4.5	0	Hydrophobic	false
O09	OD2	ASP- 421	2.66	158.5	H-Bond (Ligand Donor)	false
O03	NE2	HIS- 451	3.01	140.33	H-Bond (Protein Donor)	false