Structure of PDB 8ogt Chain A Binding Site BS01

Receptor Information
>8ogt Chain A (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 IDR8S
InChIInChI=1S/C5H8N4O/c1-10-4-2-3-7-5(8-4)9-6/h2-3H,6H2,1H3,(H,7,8,9)
InChIKeyHXQPYFMXCAIHAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccnc(NN)n1
OpenEye OEToolkits 2.0.6COc1ccnc(n1)NN
ACDLabs 12.01c1(nc(ccn1)OC)NN
FormulaC5 H8 N4 O
Name2-hydrazinyl-4-methoxypyrimidine
ChEMBL
DrugBank
ZINCZINC000000330579
PDB chain8ogt 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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PDB8ogt PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I120 N121 V228 L240 T241 E242 L245
Binding residue
(residue number reindexed from 1)		I19 N20 V127 L139 T140 E141 L144
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:8ogt, PDBe:8ogt, PDBj:8ogt
PDBsum8ogt
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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