Structure of PDB 8s45 Chain B Binding Site BS01

Receptor Information
>8s45 Chain B (length=155) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYGSRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIP
LNAKISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKE
LGTRHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKIL
LKELV
Ligand information
Ligand IDG3Y
InChIInChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9+,10-,11+,12-/m0/s1
InChIKeyOFCUYBHPAYPQJR-MJDLHHQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)SC2C(C(C3COC2O3)N)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@@H]3CO[C@H]2O3)N)O
CACTVS 3.385N[CH]1[CH]2CO[CH](O2)[CH](Sc3ccccc3)[CH]1O
CACTVS 3.385N[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](Sc3ccccc3)[C@H]1O
FormulaC12 H15 N O3 S
Name(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
ChEMBL
DrugBank
ZINC
PDB chain8s45 Chain B Residue 201 [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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PDB8s45 CdaA-E05 complex
Resolution1.69 Å
Binding residue
(original residue number in PDB)		H10 E14 H146
Binding residue
(residue number reindexed from 1)		H11 E15 H147
Annotation score1
External links
PDB RCSB:8s45, PDBe:8s45, PDBj:8s45
PDBsum8s45
PubMed
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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