Structure of PDB 6x6x Chain A Binding Site BS02

Receptor Information
>6x6x Chain A (length=417) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTYKAPIERPEDFLKDKEKAKEWERKEAERIEQKLERSEKEALESYKKDS
VEISKYSQTRNYFYDYQIEANSREKEYKELRNAISKNKIDKPMYVYYFES
PEKFAFNKVIRTENQNEISLEKFNEFKETIQNKLFKQDGFKDISLYEPGK
GDEKPTPLLMHLKLPRNTGMLPYTNTNNVSTLIEQGYSIKIDKIVRIVID
GKHYIKAEASVVSSLDFKDDVSKGDSWGKANYNDWSNKLTPNELADVNDY
MRGGYTAINNYLISNGPVNNPNPELDSKITNIENALKREPIPTNLTVYRR
SGPQEFGLTLTSPEYDFNKLENIDAFKSKWEGQALSYPNFISTSIGSVNM
SAFAKRKIVLRITIPKGSPGAYLSAIPGYAGEYEVLLNHGSKFKINKIDS
YKDGTITKLIVDATLIP
Ligand information
Ligand IDUTG
InChIInChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
InChIKeyQDQNQQPXAIJIJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccccc1NC(=S)NCc2occc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC(=S)NCc2ccco2)Cl
ACDLabs 12.01c1cccc(c1NC(NCc2ccco2)=S)Cl
FormulaC12 H11 Cl N2 O S
NameN-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
ChEMBLCHEMBL1412109
DrugBank
ZINCZINC000006513900
PDB chain6x6x Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6x6x Crystal structure of enzymatic binary toxin component from Clostridium difficile in complex with
Resolution1.71 Å
Binding residue
(original residue number in PDB)		Y99 Y100 F101 D145 I146 S147 Y149 P151 D155 E156
Binding residue
(residue number reindexed from 1)		Y96 Y97 F98 D142 I143 S144 Y146 P148 D152 E153
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6x6x, PDBe:6x6x, PDBj:6x6x
PDBsum6x6x
PubMed
UniProtQ9KH42

[Back to BioLiP]