Structure of PDB 1ms1 Chain A Binding Site BS01

Receptor Information
>1ms1 Chain A (length=622) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAPGSSRVELFKRQSSKVPFEKDGKVTERVVHSFRLPALVNVDGVMVAIA
DARYETSFDNSLIDTVAKYSVDDGETWETQIAIKNSRASSVSRVVDPTVI
VKGNKLYVLVGSYNSSRSYWTSHGDARDWDILLAVGEVTKSTAGGKITAS
IKWGSPVSLKEFFPAEMEGMHTNQFLGGAGVAIVASNGNLVYPVQVTNKK
KQVFSKIFYSEDEGKTWKFGKGRSAFGCSEPVALEWEGKLIINTRVDYRR
RLVYESSDMGNTWLEAVGTLSRVWGPSPKSNQPGSQSSFTAVTIEGMRVM
LFTHPLNFKGRWLRDRLNLWLTDNQRIYNVGQVSIGDENSAYSSVLYKDD
KLYCLHEINSNEVYSLVFARLVGELRIIKSVLQSWKNWDSHLSSICTPAC
GPAVTTVGLVGFLSHSATKTEWEDAYRCVNASTANAERVPNGLKFAGVGG
GALWPVSQQGQNQRYHFANHAFTLVASVTIHEVPKGASPLLGASLDSSGG
KKLLGLSYDKRHQWQPIYGSTPVTPTGSWEMGKRYHVVLTMANKIGSVYI
DGEPLEGSGQTVVPDERTPDISHFYVGGYKRSGMPTDSRVTVNNVLLYNR
QLNAEEIRTLFLSQDLIGTEAH
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 chain1ms1 Chain A Residue 2700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ms1 The crystal structure and mode of action of trans-sialidase, a key enzyme in Trypanosoma cruzi pathogenesis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R35 R53 D59 D96 W120 Q195 E230 R245 R314 Y342
Binding residue
(residue number reindexed from 1)		R35 R53 D59 D96 W120 Q195 E230 R245 R314 Y342
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:1ms1, PDBe:1ms1, PDBj:1ms1
PDBsum1ms1
PubMed12419220
UniProtQ26966

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