Structure of PDB 5tsp Chain A Binding Site BS01

Receptor Information
>5tsp Chain A (length=448) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEGAVKTEPVDLFHPGFLNSSNYRIPALFKTKEGTLIASIDARRQGGADA
PNNDIDTAVRRSEDGGKTWDEGQIIMDYPDKSSVIDTTLIQDDETGRIFL
LVTHFPSKYGFWNAGLGSGFKNIDGKEYLCLYDSSGKEFTVRENVVYDKD
GNKTEYTTNALGDLFRNGTKIDNINSSTAPLKAKGTSYINLVYSDDDGKT
WSEPQNINFQVKKDWMKFLGIAPGRGIQIKNGEHKGRIVVPVYYTNEKGK
QSSAVIYSDDSGKNWTIGESPNDNRKLENGKIINSKTLSDDAPQLTECQV
VEMPNGQLKLFMRNLSGYLNIATSFDGGATWDETVEKDTNVLEPYCQLSV
INYSQKIDGKDAVIFSNPNARSRSNGTVRIGLINQVGTYENGEPKYEFDW
KYNKLVKPGYYAYSCLTELSNGNIGLLYEGTPSEEMSYIEMNLKYLES
Ligand information
Ligand IDNHE
InChIInChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
InChIKeyMKWKNSIESPFAQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)NCCS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)CCNC1CCCCC1
ACDLabs 10.04O=S(=O)(O)CCNC1CCCCC1
FormulaC8 H17 N O3 S
Name2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID;
N-CYCLOHEXYLTAURINE;
CHES
ChEMBL
DrugBankDB03309
ZINCZINC000001710230
PDB chain5tsp Chain A Residue 1001 [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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PDB5tsp Crystal structure of the catalytic domain of Clostridium perfringens neuraminidase in complex with a non-carbohydrate-based inhibitor, 2-(cyclohexylamino)ethanesulfonic acid
Resolution1.24 Å
Binding residue
(original residue number in PDB)		R266 D291 D328 F353 R555 R615 Y655
Binding residue
(residue number reindexed from 1)		R24 D49 D86 F111 R313 R373 Y413
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A290 D291 E539 Y655
Catalytic site (residue number reindexed from 1) A48 D49 E297 Y413
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity

View graph for
Molecular Function
External links
PDB RCSB:5tsp, PDBe:5tsp, PDBj:5tsp
PDBsum5tsp
PubMed28315686
UniProtA0A0H2YQR1

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