Structure of PDB 1ms8 Chain B Binding Site BS01

Receptor Information
>1ms8 Chain B (length=623) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APGSSRVELFKRQSSKVPFEKDGKVTERVVHSFRLPALVNVDGVMVAIAD
ARYETSFDNSLIDTVAKYSVDDGETWETQIAIKNSRASSVSRVVDPTVIV
KGNKLYVLVGSYNSSRSYWTSHGDARDWDILLAVGEVTKSTAGGKITASI
KWGSPVSLKEFFPAEMEGMHTNQFLGGAGVAIVASNGNLVYPVQVTNKKK
QVFSKIFYSEDEGKTWKFGKGRSAFGCSEPVALEWEGKLIINTRVDYRRR
LVYESSDMGNTWLEAVGTLSRVWGPSPKSNQPGSQSSFTAVTIEGMRVML
FTHPLNFKGRWLRDRLNLWLTDNQRIYNVGQVSIGDENSAYSSVLYKDDK
LYCLHEINSNEVYSLVFARLVGELRIIKSVLQSWKNWDSHLSSICTPAGC
GPAVTTVGLVGFLSHSATKTEWEDAYRCVNASTANAERVPNGLKFAGVGG
GALWPVSQQGQNQRYHFANHAFTLVASVTIHEVPKGASPLLGASLDSSGG
KKLLGLSYDKRHQWQPIYGSTPVTPTGSWEMGKRYHVVLTMANKIGSVYI
DGEPLEGSGQTVVPDERTPDISHFYVGGYKRSGMPTDSRVTVNNVLLYNR
QLNAEEIRTLFLSQDLIGTEAHM
Ligand information
Ligand IDDAN
InChIInChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyJINJZWSZQKHCIP-UFGQHTETSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=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
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC11 H17 N O8
Name2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en
ChEMBLCHEMBL96712
DrugBankDB03991
ZINCZINC000004096465
PDB chain1ms8 Chain B Residue 701 [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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PDB1ms8 The crystal structure and mode of action of trans-sialidase, a key enzyme in Trypanosoma cruzi pathogenesis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R35 R53 D59 D96 Y119 Q195 E230 R245 R314 Y342
Binding residue
(residue number reindexed from 1)		R34 R52 D58 D95 Y118 Q194 E229 R244 R313 Y341
Annotation score1
Binding affinityBindingDB: Ki=12300000nM
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:1ms8, PDBe:1ms8, PDBj:1ms8
PDBsum1ms8
PubMed12419220
UniProtQ26966

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