Structure of PDB 1w0o Chain A Binding Site BS01

Receptor Information
>1w0o Chain A (length=753) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALFDYNATGDTEFDSPAKQGWMQDNTNNGSGVLTNADGMPAWLVQGIGGR
AQWTYSLSTNQHAQASSFGWRMTTEMKVLSGGMITNYYANGTQRVLPIIS
LDSSGNLVVEFEGQTGRTVLATGTAATEYHKFELVFLPGSNPSASFYFDG
KLIRDNIQPTASKQNMIVWGNGSSNTDGVAAYRDIKFEIQGDVIFRGPDR
IPSIVASSVTPGVVTAFAEKRVGGGDPGALSNTNDIITRTSRDGGITWDT
ELNLTEQINVSDEFDFSDPRPIYDPSSNTVLVSYARWPTDAAQNGDRIKP
WMPNGIFYSVYDVASGNWQAPIDVTDQVKERSFQIAGWGGSELYRRNTSL
NSQQDWQSNAKIRIVDGAANQIQVADGSRKYVVTLSIDESGGLVANLNGV
SAPIILQSEHAKVHSFHDYELQYSALNHTTTLFVDGQQITTWAGEVSQEN
NIQFGNADAQIDGRLHVQKIVLTQQGHNLVEFDAFYLAQQTPEVEKDLEK
LGWTKIKTGNTMSLYGNASVNPGPGHGITLTRQQNISGSQNGRLIYPAIV
LDRFFLNVMSIYSDDGGSNWQTGSTLPIPFRWKSSSILETLEPSEADMVE
LQNGDLLLTARLDFNQIVNGVNYSPRQQFLSKDGGITWSLLEANNANVFS
NISTGTVDASITRFEQSDGSHFLLFTNPQGNPAGTNGRQNLGLWFSFDEG
VTWKGPIQLVNGASAYSDIYQLDSENAIVIVETDNSNMRILRMPITLLKQ
KLT
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 chain1w0o Chain A Residue 1778 [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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PDB1w0o Sialic Acid Recognition by Vibrio Cholerae Neuraminidase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R224 D250 N318 R635 D637 R712 Y740
Binding residue
(residue number reindexed from 1)		R200 D226 N294 R611 D613 R688 Y716
Annotation score1
Binding affinityMOAD: Kd~37uM
BindingDB: IC50=8600nM
Enzymatic activity
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
GO:0033691 sialic acid binding

View graph for
Molecular Function
External links
PDB RCSB:1w0o, PDBe:1w0o, PDBj:1w0o
PDBsum1w0o
PubMed15226294
UniProtP0C6E9|NANH_VIBCH Sialidase (Gene Name=nanH)

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