Structure of PDB 4e1e Chain A Binding Site BS03

Receptor Information
>4e1e Chain A (length=361) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYFR
GMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDIM
DGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLKD
LLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIYK
RIVKYKTTFYTYLLPLVMGLFVSEAAASVEMNLVERVAHLIGEYFQVQDD
VMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGDKD
PAKVAVVKRLYSEANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVA
VVWEKTHKRKK
Ligand information
Ligand ID0MW
InChIInChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyQDLXIUDMSHZYCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(CNCCCCCC)P(=O)(O)O
OpenEye OEToolkits 1.7.6CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
FormulaC8 H21 N O6 P2
Name[2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
ChEMBLCHEMBL259192
DrugBank
ZINCZINC000029060918
PDB chain4e1e Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e1e Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Y94 D98 R107 Q167 K207 D250 K264
Binding residue
(residue number reindexed from 1)		Y93 D97 R106 Q166 K206 D249 K263
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.31,IC50=490nM
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
Catalytic site (residue number reindexed from 1) K47 H92 D97 D101 R106 D169 K206 F245 D249 D250
Enzyme Commision number 2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic 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:4e1e, PDBe:4e1e, PDBj:4e1e
PDBsum4e1e
PubMed22715997
UniProtQ95WL3

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