Structure of PDB 7lov Chain B Binding Site BS01

Receptor Information
>7lov Chain B (length=538) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVNRKQLEKMANVRFRTQEDEYVAILDALEEYHNMSENTVVEKYLKLKD
INSLTDIYIDTYKKSGRNKALKKFKEYLVTEVLELKNNNLTPVEKNLHFV
WIGGQINDTAINYINQWKDVNSDYNVNVFYDSNAFLINTLKKTVVESAIN
DTLESFRENLNDPRFDYNKFFRKRMEIIYDKQKNFINYYKAQREENPELI
IDDIVKTYLSNEYSKEIDELNTYIEESLNKITQNSGNDVRNFEEFKNGES
FNLYEQELVERWNLAAASDILRISALKEIGGMYLDVDMLPGIQPDLFESI
EKPSSVTVDFWEMTKLEAIMKYKEYIPEYTSEHFDMLDEEVQSSFESVLA
SKSDKSEIFSSLGDMEASPLEVKIAFNSKGIINQGLISVKDSYCSNLIVK
QIENRYKILNNSLNPAISEDNDFNTTTNTFIDSIMAEANADNGRFMMELG
KYLRVGFFPDVKTTINLSGPEAYAAAYQDLLMFKEGSMNIHLIEADLRNF
EISKTNISQSTEQEMASLWSFDDARAKAQFEEYKRNYF
Ligand information
Ligand IDNOY
InChIInChI=1S/C6H13NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyBHOYFRIRWXBNHP-ARQDHWQXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(C(N1)O)O)O)CO
CACTVS 3.341OC[CH]1CN[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1CN[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(CNC(O)C1O)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H](N1)O)O)O)CO
FormulaC6 H13 N O4
Name(2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL
ChEMBL
DrugBank
ZINC
PDB chain7lov Chain B Residue 601 [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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PDB7lov Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D270 R273 D286 I383 N384
Binding residue
(residue number reindexed from 1)		D269 R272 D285 I382 N383
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.-
3.4.22.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7lov, PDBe:7lov, PDBj:7lov
PDBsum7lov
PubMed34725358
UniProtP18177|TCDB_CLODI Toxin B (Gene Name=tcdB)

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