Structure of PDB 4fp2 Chain A Binding Site BS01

Receptor Information
>4fp2 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 IDIJ6
InChIInChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)
InChIKeyUMTSMLKBBCGVNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CCC(CC1)CNCCS(=O)(=O)O
CACTVS 3.370O[S](=O)(=O)CCNCC1CCCCC1
ACDLabs 12.01O=S(=O)(O)CCNCC1CCCCC1
FormulaC9 H19 N O3 S
Name2-[(cyclohexylmethyl)amino]ethanesulfonic acid
ChEMBL
DrugBank
ZINCZINC000083351580
PDB chain4fp2 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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PDB4fp2 Synthesis and structural characterisation of selective non-carbohydrate-based inhibitors of bacterial sialidases.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R245 D270 I326 D327 D344 N352 Y489 R557 R619 Y653 W674
Binding residue
(residue number reindexed from 1)		R207 D232 I288 D289 D306 N314 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:4fp2, PDBe:4fp2, PDBj:4fp2
PDBsum4fp2
PubMed23070966
UniProtQ54727|NANB_STRPN Sialidase B (Gene Name=nanB)

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