Structure of PDB 1ms9 Chain B Binding Site BS01

Receptor Information
>1ms9 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 IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain1ms9 Chain D Residue 2 [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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PDB1ms9 The crystal structure and mode of action of trans-sialidase, a key enzyme of Trypanosoma cruzi pathogenesis
Resolution1.58 Å
Binding residue
(original residue number in PDB)		D59 W312 E362
Binding residue
(residue number reindexed from 1)		D58 W311 E361
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
View graph for
Cellular Component
External links
PDB RCSB:1ms9, PDBe:1ms9, PDBj:1ms9
PDBsum1ms9
PubMed12419220
UniProtQ26966

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