Structure of PDB 1s0i Chain A Binding Site BS02

Receptor Information
>1s0i Chain A (length=623) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAPGSSRVELFKRQSSKVPFEKDGKVTERVVHSFRLPALVNVDGVMVAIA
DARYETSFANSLIDTVAKYSVDDGETWETQIAIKNSRASSVSRVVDPTVI
VKGNKLYVLVGSYNSSRSYWTSHGDARDWDILLAVGEVTKSTAGGKITAS
IKWGSPVSLKEFFPAEMEGMHTNQFLGGAGVAIVASNGNLVYPVQVTNKK
KQVFSKIFYSEDEGKTWKFGKGRSAFGCSEPVALEWEGKLIINTRVDYRR
RLVYESSDMGNTWLEAVGTLSRVWGPSPKSNQPGSQSSFTAVTIEGMRVM
LFTHPLNFKGRWLRDRLNLWLTDNQRIYNVGQVSIGDENSAYSSVLYKDD
KLYCLHEINSNEVYSLVFARLVGELRIIKSVLQSWKNWDSHLSSICTPAG
CGPAVTTVGLVGFLSHSATKTEWEDAYRCVNASTANAERVPNGLKFAGVG
GGALWPVSQQGQNQRYHFANHAFTLVASVTIHEVPKGASPLLGASLDSSG
GKKLLGLSYDKRHQWQPIYGSTPVTPTGSWEMGKRYHVVLTMANKIGSVY
IDGEPLEGSGQTVVPDERTPDISHFYVGGYKRSGMPTDSRVTVNNVLLYN
RQLNAEEIRTLFLSQDLIGTEAH
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain1s0i Chain B Residue 3 [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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PDB1s0i Structural Insights into the Catalytic Mechanism of Trypanosoma cruzi trans-Sialidase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R35 D96 W120 R245 R314 Y342
Binding residue
(residue number reindexed from 1)		R35 D96 W120 R245 R314 Y342
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0006689 ganglioside catabolic process
GO:0009313 oligosaccharide catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1s0i, PDBe:1s0i, PDBj:1s0i
PDBsum1s0i
PubMed15130470
UniProtQ26966

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