Structure of PDB 5cuu Chain A Binding Site BS01

Receptor Information
>5cuu Chain A (length=378) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSYIGTGLDTSLENVKPLPEACKRNVTEFDLVAYGKDEFTLSMEKRVMAR
MFSAFDVTQLGYLEERKIEHMCKYLGRVMNEDDVKQMKSEINAIDGHITF
EKFWAWWCSHPEVPAKKDFFSMVSVDFAVPYHQQQLLTRETGELYTPSYR
VLYYFRDMETGKELQVSPWHDIPLYVRDLVRTKPASLPMNRYNFICEIPK
WTRAKFEIATGEPFNPIKQDIKNGVPRFYKHGDMMWNYGALPQTWESTDV
VFEGGYVGDNDPIDAIEIGMTQFKVGQVGAVKVLGILGMIDDGQMDWKVI
CISHNDPICRFLKDIHDVPKFLPGCLDAIHEWFRVYKICQGGVENKFVFN
GEFKDKSFAMKVIDESHYMWGNLRKINK
Ligand information
Ligand ID4GA
InChIInChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)/p+1
InChIKeyJCMWHMYRNYPQAZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCCC
CACTVS 3.370CCCCn1cc[n+](CC(O)([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCn1cc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC9 H19 N2 O7 P2
Name1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-3-ium
ChEMBL
DrugBank
ZINCZINC000095589259
PDB chain5cuu Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5cuu Crystal structure of Trypanosoma cruzi protein in complex with ligand
Resolution2.96 Å
Binding residue
(original residue number in PDB)		K237 D323 K369
Binding residue
(residue number reindexed from 1)		K205 D291 K337
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.37,IC50=42.3uM
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:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5cuu, PDBe:5cuu, PDBj:5cuu
PDBsum5cuu
PubMed
UniProtQ4JH30

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