Structure of PDB 4fph Chain A Binding Site BS01

Receptor Information
>4fph 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 ID0V7
InChIInChI=1S/C9H12FNO3S/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)
InChIKeyYAVXRLCPJYFRHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CNCCS(=O)(=O)O
ACDLabs 12.01Fc1cc(ccc1)CNCCS(=O)(=O)O
CACTVS 3.370O[S](=O)(=O)CCNCc1cccc(F)c1
FormulaC9 H12 F N O3 S
Name2-[(3-fluorobenzyl)amino]ethanesulfonic acid
ChEMBL
DrugBank
ZINCZINC000083359632
PDB chain4fph 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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PDB4fph Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Resolution1.938 Å
Binding residue
(original residue number in PDB)		R245 D270 S271 I326 N352 Y489 R557 R619 Y653
Binding residue
(residue number reindexed from 1)		R207 D232 S233 I288 N314 Y451 R519 R581 Y615
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:4fph, PDBe:4fph, PDBj:4fph
PDBsum4fph
PubMed23070966
UniProtQ54727|NANB_STRPN Sialidase B (Gene Name=nanB)

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