Structure of PDB 5uqt Chain A Binding Site BS02

Receptor Information
>5uqt Chain A (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 IDAGI
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
InChIKeyKZNIFHPLKGYRTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1)c2ccc(O)cc2)cc(O)cc3O
FormulaC15 H10 O5
Name5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one;
Apigenin
ChEMBLCHEMBL28
DrugBankDB07352
ZINCZINC000003871576
PDB chain5uqt Chain B Residue 602 [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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PDB5uqt Clostridium difficile toxin glucosyltransferase domains in complex with a non-hydrolyzable UDP-glucose analogue.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		N440 G444 R445 M448
Binding residue
(residue number reindexed from 1)		N439 G443 R444 M447
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:5uqt, PDBe:5uqt, PDBj:5uqt
PDBsum5uqt
PubMed28433497
UniProtP18177|TCDB_CLODI Toxin B (Gene Name=tcdB)

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