Structure of PDB 8ogw Chain A Binding Site BS01

Receptor Information
>8ogw Chain A (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 A 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)		D171 G172 Y187 L188 L190
Binding residue
(residue number reindexed from 1)		D69 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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