Structure of PDB 8ogy Chain A Binding Site BS01

Receptor Information
>8ogy 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 IDRQD
InChIInChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyNCSHKOSBEYDZFY-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](N)Cc1ccc(F)cc1
CACTVS 3.385COC(=O)[C@@H](N)Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.6COC(=O)[C@H](Cc1ccc(cc1)F)N
ACDLabs 12.01c1(ccc(F)cc1)CC(N)C(OC)=O
OpenEye OEToolkits 2.0.6COC(=O)C(Cc1ccc(cc1)F)N
FormulaC10 H12 F N O2
Namemethyl 4-fluoro-L-phenylalaninate
ChEMBL
DrugBank
ZINCZINC000031969754
PDB chain8ogy 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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PDB8ogy PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D04
Resolution1.23 Å
Binding residue
(original residue number in PDB)		N121 V228 E242 L245
Binding residue
(residue number reindexed from 1)		N19 V126 E140 L143
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:8ogy, PDBe:8ogy, PDBj:8ogy
PDBsum8ogy
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

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