scPDB - 3oum entry

Protein Data Bank Entry:

PDB ID : 3oum

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-09-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Toxoflavin degrading enzyme
ID:	E3SET7_PAEPO
AC:	E3SET7
Organism:	Paenibacillus polymyxa
Reign:	Bacteria
TaxID:	1406
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.203
Number of residues:	19
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.752	374.625

% Hydrophobic	% Polar
71.17	28.83
According to VolSite

Ligand :

HET Code:	TOF
Formula:	C7H7N5O2
Molecular weight:	193.163 g/mol
DrugBank ID:	-
Buried Surface Area:	60.83 %
Polar Surface area:	77.7 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
-203.633	128.319	22.2352

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
O1	OH	TYR- 103	3	157.33	H-Bond (Protein Donor)	false
C12	CE2	TYR- 103	4.45	0	Hydrophobic	false
C11	CD2	LEU- 170	4.3	0	Hydrophobic	false
C11	CZ	PHE- 172	3.73	0	Hydrophobic	false
C12	CE3	TRP- 189	3.72	0	Hydrophobic	false
O2	N	LEU- 190	2.88	165.06	H-Bond (Protein Donor)	false
C12	CB	LEU- 190	4.11	0	Hydrophobic	false
O1	MN	MN- 233	2.36	0	Metal Acceptor	false