Structure of PDB 4fpy Chain A Binding Site BS01

Receptor Information
>4fpy 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 ID0V8
InChIInChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKeyZPPIYSKMLNAVOI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)CCNCc1cccc(Br)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Br)CNCCS(=O)(=O)O
ACDLabs 12.01Brc1cc(ccc1)CNCCS(=O)(=O)O
FormulaC9 H12 Br N O3 S
Name2-[(3-bromobenzyl)amino]ethanesulfonic acid
ChEMBL
DrugBank
ZINCZINC000098207878
PDB chain4fpy Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fpy Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		R245 D270 I326 M346 Y489 R557 R619 Y653 W674
Binding residue
(residue number reindexed from 1)		R207 D232 I288 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fpy, PDBe:4fpy, PDBj:4fpy
PDBsum4fpy
PubMed23070966
UniProtQ54727|NANB_STRPN Sialidase B (Gene Name=nanB)

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