Structure of PDB 8ohh Chain A Binding Site BS01

Receptor Information
>8ohh 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 IDXY4
InChIInChI=1S/C10H14N2O/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)
InChIKeyCIBUQXSYGPGEGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)NC(=O)Nc1ccccc1
ACDLabs 12.01N(C(=O)Nc1ccccc1)C(C)C
FormulaC10 H14 N2 O
NameN-phenyl-N'-propan-2-ylurea
ChEMBL
DrugBank
ZINCZINC000000396199
PDB chain8ohh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ohh PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G05
Resolution1.3 Å
Binding residue
(original residue number in PDB)		N121 V228 L240 T241 E242
Binding residue
(residue number reindexed from 1)		N19 V126 L138 T139 E140
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:8ohh, PDBe:8ohh, PDBj:8ohh
PDBsum8ohh
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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