Structure of PDB 3h73 Chain B Binding Site BS01

Receptor Information
>3h73 Chain B (length=477) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEGAALTEKTDIFESGRNGKPNKDGIKSYRIPALLKTDKGTLIAGADER
RLHSSDWGDIGMVIRRSEDNGKTWGDRVTITNLRDNPKASDPSIGSPVNI
DMVLVQDPETKRIFSIYDMFPEGKGIFGMSSQKEEAYKKIDGKTYQILYR
EGEKGAYTIRENGTVYTPDGKATDYRVVVDPVKPAYSDKGDLYKGNQLLG
NIYFTTNKTSPFRIAKDSYLWMSYSDDDGKTWSAPQDITPMVKADWMKFL
GVGPGTGIVLRNGPHKGRILIPVYTTNNVSHLNGSQSSRIIYSDDHGKTW
HAGEAVNDNRQVDGQKIHSSTMNNRRAQNTESTVVQLNNGDVKLFMRGLT
GDLQVATSKDGGVTWEKDIKRYPQVKDVYVQMSAIHTMHEGKEYIILSNA
GGPKRENGMVHLARVEENGELTWLKHNPIQKGEFAYNSLQELGNGEYGIL
YEHTEKGQNAYTLSFRKFNWDFLSKDL
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 chain3h73 Chain B Residue 901 [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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PDB3h73 Crystal structures of respiratory pathogen neuraminidases
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R347 I348 D372 I416 D417 F443 Y590 Q602 R663 R721 Y752
Binding residue
(residue number reindexed from 1)		R31 I32 D56 I100 D101 F127 Y274 Q286 R347 R405 Y436
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S371 D372 E647 Y752
Catalytic site (residue number reindexed from 1) S55 D56 E331 Y436
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity

View graph for
Molecular Function
External links
PDB RCSB:3h73, PDBe:3h73, PDBj:3h73
PDBsum3h73
PubMed19284989
UniProtP62576|NANA_STRR6 Sialidase A (Gene Name=nanA)

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