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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

5aku

1.800 Å

X-ray

2015-03-05

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Tankyrase-2
ID:TNKS2_HUMAN
AC:Q9H2K2
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:2.4.2.30


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:26.198
Number of residues:30
Including
Standard Amino Acids: 29
Non Standard Amino Acids: 0
Water Molecules: 1
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.791340.875

% Hydrophobic% Polar
58.4241.58
According to VolSite

Ligand :
5aku_1 Structure
HET Code: 29F
Formula: C18H18N2O
Molecular weight: 278.348 g/mol
DrugBank ID: -
Buried Surface Area:75.34 %
Polar Surface area: 41.46 Å2
Number of
H-Bond Acceptors: 2
H-Bond Donors: 1
Rings: 3
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 2

Mass center Coordinates

XYZ
-54.3-42.949517.8674


Binding mode :
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Binding mode
BioSolveIT 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
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
NOGLY- 10322.9152.68H-Bond
(Ligand Donor)
ONGLY- 10322.88173.13H-Bond
(Protein Donor)
C9CBSER- 10333.910Hydrophobic
CCGPRO- 10344.150Hydrophobic
C3CE2PHE- 10353.60Hydrophobic
C6CBTYR- 10503.640Hydrophobic
C16CBTYR- 10603.370Hydrophobic
C14CBALA- 10623.660Hydrophobic
C14CGLYS- 10673.590Hydrophobic
OOGSER- 10682.9155.99H-Bond
(Protein Donor)
C7CBTYR- 10714.010Hydrophobic
C2CD1ILE- 10753.790Hydrophobic
C5CG1ILE- 10754.040Hydrophobic
C14CGGLU- 11383.970Hydrophobic