Structure of PDB 8ogz Chain B Binding Site BS01

Receptor Information
>8ogz Chain B (length=151) 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]
PTPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLN
AKVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELG
TRHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEA
E
Ligand information
Ligand IDVNE
InChIInChI=1S/C12H11NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h2-9H,1H3
InChIKeyZOOZENPHQZOTKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1cccc(c1)C(=O)n2cccc2
FormulaC12 H11 N O2
Name(3-methoxyphenyl)-pyrrol-1-yl-methanone
ChEMBL
DrugBank
ZINC
PDB chain8ogz 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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PDB8ogz PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D06
Resolution1.14 Å
Binding residue
(original residue number in PDB)		Y122 E157 I160
Binding residue
(residue number reindexed from 1)		Y21 E56 I59
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:8ogz, PDBe:8ogz, PDBj:8ogz
PDBsum8ogz
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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