Structure of PDB 5kde Chain A Binding Site BS01

Receptor Information
>5kde Chain A (length=161) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMQFDVTIEIPKGQRNKYEVDHETGRVRLDRYLYTPMAYPTDYGFIEDTL
GDDGDPLDALVLLPQPVFPGVLVAARPVGMFRMVDEHGGDDKVLCVPAGD
PRWDHVQDIGDVPAFELDAIKHFFVHYKDLEPGKFVKAADWVDRAEAEAE
VQRSVERFKAG
Ligand information
Ligand ID6RT
InChIInChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
InChIKeyDAZONCQAIYYVKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5
CACTVS 3.385C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5
FormulaC17 H16 N6
Name2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
ChEMBLCHEMBL4568911
DrugBank
ZINCZINC000003083154
PDB chain5kde Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kde Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		P63 R101 W102 V105 P112
Binding residue
(residue number reindexed from 1)		P64 R102 W103 V106 P113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.89,IC50=130uM
BindingDB: IC50=1.30e+5nM
Enzymatic activity
Enzyme Commision number 3.6.1.1: inorganic diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004427 inorganic diphosphate phosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006796 phosphate-containing compound metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0044228 host cell surface

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5kde, PDBe:5kde, PDBj:5kde
PDBsum5kde
PubMed27622287
UniProtP9WI55|IPYR_MYCTU Inorganic pyrophosphatase (Gene Name=ppa)

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