Structure of PDB 8ogw Chain B Binding Site BS01

Receptor Information
>8ogw Chain B (length=150) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNA
KVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGT
RHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAE
Ligand information
Ligand IDSY4
InChIInChI=1S/C9H12F2N2O2S/c1-2-3-16(14,15)13-9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3
InChIKeyKLZYLFPBFHWHBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)Nc1cc(c(cc1F)F)N
CACTVS 3.385CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F
FormulaC9 H12 F2 N2 O2 S
Name~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
ChEMBLCHEMBL4920863
DrugBank
ZINCZINC000036743499
PDB chain8ogw Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ogw PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02
Resolution1.17 Å
Binding residue
(original residue number in PDB)		G172 Y187 L188 L190
Binding residue
(residue number reindexed from 1)		G70 Y85 L86 L88
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.85: diadenylate cyclase.
Gene Ontology
Molecular Function
GO:0004016 adenylate cyclase activity
Biological Process
GO:0006171 cAMP biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8ogw, PDBe:8ogw, PDBj:8ogw
PDBsum8ogw
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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