Structure of PDB 4sli Chain A Binding Site BS01

Receptor Information
>4sli Chain A (length=679) Species: 6405 (Macrobdella decora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPEGILMEKNNVDIAEGQGYSLDQEAGAKYVKAMTQGTIILSYKSTSENG
IQSLFSVGNSTAGNQDRHFHIYITNSGGIGIELRNTDGVFNYTLDRPASV
RALYKGERVFNTVALKADAANKQCRLFANGELLATLDKDAFKFISDITGV
DNVTLGGTKRQGKIAYPFGGTIGDIKVYSNALSDEELIQATGVTTYGENI
FYAGDVTESNYFRIPSLLTLSTGTVISAADARYGGTHDSKSKINIAFAKS
TDGGNTWSEPTLPLKFDDYIAKNIDWPRDSVGKNVQIQGSASYIDPVLLE
DKLTKRIFLFADLMPAGIGSSNASVGSGFKEVNGKKYLKLRWHKDAGRAY
DYTIREKGVIYNDATNQPTEFRVDGEYNLYQHDTNLTCKQYDYNFSGNNL
IESKTDVDVNMNIFYKNSVFKAFPTNYLAMRYSDDEGASWSDLDIVSSFK
PEVSKFLVVGPGIGKQISTGENAGRLLVPLYSKSSAELGFMYSDDHGDNW
TYVEADNLTGGATAEAQIVEMPDGSLKTYLRTGSNCIAEVTSIDGGETWS
DRVPLQGISTTSYGTQLSVINYSQPIDGKPAIILSSPNATNGRKNGKIWI
GLVNDTGNTGIDKYSVEWKYSYAVDTPQMGYSYSCLAELPDGQVGLLYEK
YDSWSRNELHLKDILKFEKYSISELTGQA
Ligand information
Ligand IDCNP
InChIInChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1
InChIKeyIUGVDRFIVSPVGO-KXEMTNKZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C\C=C
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(CC=C)C(=O)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](CC=C)(O[C@H]1[C@H](O)[C@H](O)CO)C(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)(CC=C)C(=O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](CC=C)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
FormulaC14 H23 N O8
Name2-propenyl-N-acetyl-neuraminic acid;
2-PROPENYL-N-ACETYL-NEURAMIC ACID
ChEMBL
DrugBankDB01716
ZINCZINC000005884139
PDB chain4sli Chain A Residue 760 [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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PDB4sli The 1.8 A structures of leech intramolecular trans-sialidase complexes: evidence of its enzymatic mechanism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R293 D318 D375 T593 R611 R673 Y713
Binding residue
(residue number reindexed from 1)		R213 D238 D295 T513 R531 R593 Y633
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H317 D318 E595 Y713
Catalytic site (residue number reindexed from 1) H237 D238 E515 Y633
Enzyme Commision number 4.2.2.15: anhydrosialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016829 lyase activity
GO:0033995 anhydrosialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006689 ganglioside catabolic process
GO:0009313 oligosaccharide catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4sli, PDBe:4sli, PDBj:4sli
PDBsum4sli
PubMed9878409
UniProtQ27701|NANL_MACDE Anhydrosialidase

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