Structure of PDB 8ogq Chain A Binding Site BS01

Receptor Information
>8ogq 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 IDR8P
InChIInChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1
InChIKeyCRJFHXYELTYDSG-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)[N+](=O)[O-])O
CACTVS 3.385C[CH](O)c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)[N+](=O)[O-])O
CACTVS 3.385C[C@H](O)c1ccc(cc1)[N+]([O-])=O
ACDLabs 12.01c1cc(ccc1[N+]([O-])=O)C(C)O
FormulaC8 H9 N O3
Name(1S)-1-(4-nitrophenyl)ethan-1-ol
ChEMBL
DrugBank
ZINCZINC000013546082
PDB chain8ogq 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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PDB8ogq PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B06
Resolution1.42 Å
Binding residue
(original residue number in PDB)		N121 V228 L240 E242
Binding residue
(residue number reindexed from 1)		N20 V127 L139 E141
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:8ogq, PDBe:8ogq, PDBj:8ogq
PDBsum8ogq
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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