Structure of PDB 8ogs Chain B Binding Site BS01

Receptor Information
>8ogs 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 IDT9S
InChIInChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3
InChIKeyNXDYQBHSITTWJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCOC(=O)N1Cc2ccncc2C1
ACDLabs 12.01c21CN(Cc1cncc2)C(=O)OCC
FormulaC10 H12 N2 O2
Nameethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000071791758
PDB chain8ogs 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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PDB8ogs PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08
Resolution1.25 Å
Binding residue
(original residue number in PDB)		I148 P168 D171 G172 A185
Binding residue
(residue number reindexed from 1)		I47 P67 D70 G71 A84
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:8ogs, PDBe:8ogs, PDBj:8ogs
PDBsum8ogs
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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