Structure of PDB 8ohk Chain A Binding Site BS01

Receptor Information
>8ohk Chain A (length=148) 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]
VEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNAKV
SSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGTRH
RAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAE
Ligand information
Ligand IDVOB
InChIInChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-7-5-11(6-8-12)14(15)16/h5-8H,3-4,9-10H2,1-2H3/q+4
InChIKeyWUOVDRBJVQQBFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCN(CC)CCOc1ccc(cc1)[N+4](=O)=O
FormulaC12 H18 N2 O3
Name~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine
ChEMBL
DrugBank
ZINC
PDB chain8ohk 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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PDB8ohk PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H01
Resolution1.26 Å
Binding residue
(original residue number in PDB)		N121 A124 G226 V228 L240 E242 L245
Binding residue
(residue number reindexed from 1)		N17 A20 G122 V124 L136 E138 L141
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:8ohk, PDBe:8ohk, PDBj:8ohk
PDBsum8ohk
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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