Structure of PDB 8ogv Chain A Binding Site BS01

Receptor Information

>8ogv Chain A (length=152) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168)

TPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNA
KVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGT
RHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAE
FK

Ligand information

• Ligand ID: R8V
• InChI: InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1
• InChIKey: UCEXMNLISKKYAE-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.385: CN1[CH](O)c2ccccc2C1=O
  CACTVS 3.385: CN1[C@@H](O)c2ccccc2C1=O
  ACDLabs 12.01: c1cc2c(cc1)C(N(C)C2O)=O
  OpenEye OEToolkits 2.0.6: CN1[C@H](c2ccccc2C1=O)O
  OpenEye OEToolkits 2.0.6: CN1C(c2ccccc2C1=O)O
• Formula: C9 H9 N O2
• Name: (3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
• ZINC: ZINC000000335289
• PDB chain: 8ogv Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ogv PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C08
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): Q109 T112 I113 I116 I134 N179 F253
• Binding residue (residue number reindexed from 1): Q7 T10 I11 I14 I32 N77 F151
• Annotation score: 1

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

External links

• PDB: RCSB:8ogv, PDBe:8ogv, PDBj:8ogv
• PDBsum: 8ogv
• UniProt: Q45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)