Structure of PDB 6si5 Chain A Binding Site BS01

Receptor Information
>6si5 Chain A (length=354) 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
RIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQDD
VMDCFTPPEQGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEKDPAKV
AVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESVAVVWE
KTHK
Ligand information
Ligand IDLEQ
InChIInChI=1S/C14H14N2O2S/c1-15-8-11(2-3-13(15)17)14(18)16-6-4-12-10(9-16)5-7-19-12/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyPXCRFQLKGNEWBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(C=CC1=O)C(=O)N2CCc3c(ccs3)C2
CACTVS 3.385CN1C=C(C=CC1=O)C(=O)N2CCc3sccc3C2
FormulaC14 H14 N2 O2 S
Name5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one
ChEMBL
DrugBank
ZINCZINC000040539343
PDB chain6si5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6si5 Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Resolution2.097 Å
Binding residue
(original residue number in PDB)		K48 F50 T212 Y213 F246
Binding residue
(residue number reindexed from 1)		K47 F49 T211 Y212 F245
Annotation score1
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 ?
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008299 isoprenoid biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6si5, PDBe:6si5, PDBj:6si5
PDBsum6si5
PubMed
UniProtQ8WS26

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