Structure of PDB 4fpe Chain A Binding Site BS01

Receptor Information
>4fpe Chain A (length=658) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISPIFQGGSYQLNNKSIDISSLLLDKLSGESQTVVMKFKADKPNSLQALF
GLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHK
GQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATL
GAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDS
TQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKT
WSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGK
TILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVREN
GVVYNETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGK
QVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGT
YLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFKNA
TAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSKVSYIDGIQQTS
YGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDW
KYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYI
DLEINDLT
Ligand information
Ligand ID0H9
InChIInChI=1S/C10H15NO4S/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H,12,13,14)
InChIKeyAYTRHBSMOPVTHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CNCCS(=O)(=O)O
CACTVS 3.370COc1ccc(CNCC[S](O)(=O)=O)cc1
ACDLabs 12.01O=S(=O)(O)CCNCc1ccc(OC)cc1
FormulaC10 H15 N O4 S
Name2-[(4-methoxybenzyl)amino]ethanesulfonic acid
ChEMBL
DrugBank
ZINCZINC000083374114
PDB chain4fpe Chain A Residue 701 [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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PDB4fpe Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Resolution2.181 Å
Binding residue
(original residue number in PDB)		R245 D270 I326 D344 M346 Y489 R557 R619 Y653 W674
Binding residue
(residue number reindexed from 1)		R207 D232 I288 D306 M308 Y451 R519 R581 Y615 W636
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D270 E541 Y653
Catalytic site (residue number reindexed from 1) D232 E503 Y615
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fpe, PDBe:4fpe, PDBj:4fpe
PDBsum4fpe
PubMed23070966
UniProtQ54727|NANB_STRPN Sialidase B (Gene Name=nanB)

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