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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:

4bui

1.950 Å

X-ray

2013-06-20

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
C100 %


Ligand binding site composition:

B-Factor:19.740
Number of residues:29
Including
Standard Amino Acids: 27
Non Standard Amino Acids: 0
Water Molecules: 2
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.577594.000

% Hydrophobic% Polar
45.4554.55
According to VolSite

Created with Highcharts 4.0.1Chart context menuDistribution of cavity propertiesscPDB Median4buiHydrophobicAromaticHBond AcceptorHBond DonorHBondAcceptor/DonorPositive IonizableNegativeIonizableDummy802040Highcharts.com
Ligand :
4bui_2 Structure
HET Code: W2E
Formula: C16H12N2O3
Molecular weight: 280.278 g/mol
DrugBank ID: -
Buried Surface Area:76.96 %
Polar Surface area: 67.76 Å2
Number of
H-Bond Acceptors: 4
H-Bond Donors: 1
Rings: 3
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 3

Mass center Coordinates

XYZ
-9.16176-42.902118.0119
Created with Highcharts 4.0.1Chart context menuDistribution of ligand propertiesscPDB Median4buiRingsAromatic RingsHBond AcceptorHBond DonorRotatable BondsPositive IonizableNegativeIonizableRO5 Violation80510Highcharts.com


Binding mode :
What is Poseview ?
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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
N1OGLY- 10322.85149.11H-Bond
(Ligand Donor)
OANNGLY- 10322.85171.78H-Bond
(Protein Donor)
CAICBSER- 10333.910Hydrophobic
CAACE2PHE- 10353.240Hydrophobic
CAFCBTYR- 10503.460Hydrophobic
CASCBTYR- 10603.30Hydrophobic
CAPCBALA- 10623.70Hydrophobic
CAQCGLYS- 10673.490Hydrophobic
OANOGSER- 10682.77167.69H-Bond
(Protein Donor)
CAGCD1TYR- 10713.390Hydrophobic
CAHCBTYR- 10713.880Hydrophobic
CAFCG1ILE- 10753.690Hydrophobic
CAQCGGLU- 113840Hydrophobic
OADOHOH- 31012.78125.92H-Bond
(Protein Donor)