Structure of PDB 4yz3 Chain B Binding Site BS01

Receptor Information
>4yz3 Chain B (length=656) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPVLEKNNVTLTGGGENVTKELKDKFTSGDFTVVIKYNQSSEKGLQALF
GISNSKPGQQNSYVDVFLRDNGELGMEARDTSSNKNNLVSRPASVWGKYK
QEAVTNTVAVVADSVKKTYSLYANGTKVVEKKVDNFLNIKDIKGIDYYML
GGVKRAGKTAFGFNGTLENIKFFNSALDEETVKKMTTNAVTGHLIYTAND
TTGSNYFRIPVLYTFSNGRVFSSIDARYGGTHDFLNKINIATSYSDDNGK
TWTKPKLTLAFDDFAPVPLEWPREVGGRDLQISGGATYIDSVIVEKKNKQ
VLMFADVMPAGVSFREATRKDSGYKQIDGNYYLKLRKQGDTDYNYTIREN
GTVYDDRTNRPTEFSVDKNFGIKQNGNYLTVEQYSVSFEKKTEYRNGTKV
HMNIFYKDALFKVVPTNYIAYISSNDHGESWSAPTLLPPIMGLNRNAPYL
GPGRGIIESSTGRILIPSYTGKESAFIYSDDNGASWKVKVVPLPSSWSAE
AQFVELSPGVIQAYMRTNNGKIAYLTSKDAGTTWSAPEYLKFVSNPSYGT
QLSIINYSQLIDGKKAVILSTPNSTNGRKHGQIWIGLINDDNTIDWRYHH
DVDYSNYGYSYSTLTELPNHEIGLMFEKFDSWSRNELHMKNVVPYITFKI
EDLKKN
Ligand information
Ligand IDG39
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKeyNENPYTRHICXVCS-YNEHKIRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
OpenEye OEToolkits 1.7.0CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
CACTVS 3.370CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
CACTVS 3.370CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
FormulaC14 H24 N2 O4
Name(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
Oseltamivir carboxylate
ChEMBLCHEMBL674
DrugBankDB02600
ZINCZINC000003929509
PDB chain4yz3 Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yz3 Crystal Structure of Streptococcus pneumoniae NanC.
Resolution2.38 Å
Binding residue
(original residue number in PDB)
R290 D315 D372 Y553 R600 R662 Y695 W716
Binding residue
(residue number reindexed from 1)
R208 D233 D290 Y469 R516 R578 Y611 W632
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D315 E584 Y695
Catalytic site (residue number reindexed from 1) D233 E500 Y611
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:0005737 cytoplasm
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:4yz3, PDBe:4yz3, PDBj:4yz3
PDBsum4yz3
PubMed
UniProtA0A0H2UQE4

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