Structure of PDB 8ogs Chain A Binding Site BS01

Receptor Information
>8ogs 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 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 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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PDB8ogs PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08
Resolution1.25 Å
Binding residue
(original residue number in PDB)		P168 D171 G172 A185
Binding residue
(residue number reindexed from 1)		P66 D69 G70 A83
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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