Structure of PDB 1wcq Chain C Binding Site BS01

Receptor Information
>1wcq Chain C (length=599) Species: 1881 (Micromonospora viridifaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIDAPGPNS
ILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRETGTIFNFHV
YSQRQGFAGSRPGTDPADPNVLHANVATSTDGGLTWSHRTITADITPDPG
WRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTW
RAGEAVGVGMDENKTVELSDGRVLLNSRDSARSGYRKVAVSTDGGHSYGP
VTIDRDLPDPTNNASIIRAFPDAPAGSARAKVLLFSNAASQTSRSQGTIR
MSCDDGQTWPVSKVFQPGSMSFSTLTALPDGTYGLLYEPGTGIRYANFNL
AWLGGICAPFTIPDVALEPGQQVTVPVAVTNQSGIAVPKPSLQLDASPDW
QVQGSVEPLMPGRQAKGQVTITVPAGTTPGRYRVGATLRTSAGNASTTFT
VTVGLLDQARMSIADVDSEETAREDGRASNVIDGNPSTFWHTEWSRADAP
GYPHRISLDLGGTHTISGLQYTRRQNSANEQVADYEIYTSLNGTTWDGPV
ASGRFTTSLAPQRAVFPARDARYIRLVALSEQTGHKYAAVAELEVEGQR
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 chain1wcq Chain C Residue 1651 [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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PDB1wcq Two Nucleophilic Mutants of the Micromonospora Viridifaciens Sialidase Operate with Retention of Configuration by Two Different Mechanisms.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R68 I69 D131 F155 F203 D259 R276 R342 F370
Binding residue
(residue number reindexed from 1)		R20 I21 D83 F107 F155 D211 R228 R294 F322
Annotation score1
Binding affinityMOAD: Ki=0.55uM
Enzymatic activity
Catalytic site (original residue number in PDB) D92 E260 F370
Catalytic site (residue number reindexed from 1) D44 E212 F322
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1wcq, PDBe:1wcq, PDBj:1wcq
PDBsum1wcq
PubMed16206228
UniProtQ02834|NANH_MICVI Sialidase (Gene Name=nedA)

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