Structure of PDB 4fpk Chain A Binding Site BS01

Receptor Information
>4fpk 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 IDIJ1
InChIInChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
InChIKeyKFWFDYYSPMOXBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)CNCCS(=O)(=O)O
CACTVS 3.370Cc1cccc(CNCC[S](O)(=O)=O)c1
ACDLabs 12.01O=S(=O)(O)CCNCc1cccc(c1)C
FormulaC10 H15 N O3 S
Name2-[(3-methylbenzyl)amino]ethanesulfonic acid
ChEMBLCHEMBL5181961
DrugBank
ZINCZINC000083356884
PDB chain4fpk 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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PDB4fpk Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R245 D270 I326 N352 Y489 R557 R619 Y653 W674
Binding residue
(residue number reindexed from 1)		R207 D232 I288 N314 Y451 R519 R581 Y615 W636
Annotation score1
Binding affinityMOAD: ic50=57.4uM
PDBbind-CN: -logKd/Ki=4.24,IC50=57.4uM
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
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Biological Process
External links
PDB RCSB:4fpk, PDBe:4fpk, PDBj:4fpk
PDBsum4fpk
PubMed23070966
UniProtQ54727|NANB_STRPN Sialidase B (Gene Name=nanB)

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