Structure of PDB 5kdf Chain A Binding Site BS01

Receptor Information
>5kdf 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 ID6RU
InChIInChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3
InChIKeyYGYIXUFMSVWSAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN(C)c1nc(nc(n1)N(C)C)c2cccn2c3ccccc3
CACTVS 3.385CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C
FormulaC17 H20 N6
Name~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
ChEMBLCHEMBL4569857
DrugBank
ZINCZINC000584905253
PDB chain5kdf 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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PDB5kdf Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		P63 W102
Binding residue
(residue number reindexed from 1)		P64 W103
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.27,IC50=540uM
BindingDB: IC50=5.40e+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:5kdf, PDBe:5kdf, PDBj:5kdf
PDBsum5kdf
PubMed27622287
UniProtP9WI55|IPYR_MYCTU Inorganic pyrophosphatase (Gene Name=ppa)

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