scPDB - 4j0k entry

Protein Data Bank Entry:

PDB ID : 4j0k

Resolution :2.050 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
B	100 %

Ligand binding site composition:

B-Factor:	19.771
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.150	1090.125

% Hydrophobic	% Polar
39.63	60.37
According to VolSite

Ligand :

HET Code:	EGR
Formula:	C9H10O5
Molecular weight:	198.173 g/mol
DrugBank ID:	-
Buried Surface Area:	59.16 %
Polar Surface area:	86.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
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
27.5841	58.7687	34.9941

Binding mode :

What is Poseview ?

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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
O05	N	GLY- 77	2.65	172.46	H-Bond (Protein Donor)	false
O03	OG	SER- 163	3.3	136.1	H-Bond (Protein Donor)	false
C06	CB	SER- 163	4.03	0	Hydrophobic	false
O05	N	ALA- 164	3.24	164.71	H-Bond (Protein Donor)	false
C07	CB	ALA- 164	4.03	0	Hydrophobic	false
C08	CG2	ILE- 206	3.88	0	Hydrophobic	false
C06	CG1	ILE- 206	4.1	0	Hydrophobic	false
O13	NZ	LYS- 343	2.66	151.69	H-Bond (Protein Donor)	false
O11	OE2	GLU- 357	2.52	165.12	H-Bond (Ligand Donor)	false
C12	CB	ASP- 421	4.39	0	Hydrophobic	false
O13	OD2	ASP- 421	2.57	167.46	H-Bond (Ligand Donor)	false
O03	NE2	HIS- 451	2.86	147.46	H-Bond (Protein Donor)	false