Structure of PDB 8ohl Chain A Binding Site BS01

Receptor Information

>8ohl Chain A (length=150) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168)

TPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNA
KVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGT
RHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAE

Ligand information

• Ligand ID: VOF
• InChI: InChI=1S/C10H8F2N3O/c11-10(15-7-14(12)6-13-15)9(16)8-4-2-1-3-5-8/h1-7,10H/t10-/m0/s1
• InChIKey: RVNIFDQWHFAHJY-JTQLQIEISA-N
• SMILES:
  CACTVS 3.385: F[CH](n1c[n](F)cn1)C(=O)c2ccccc2
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C(=O)[C@H](N2C=[N](C=N2)F)F
  CACTVS 3.385: F[C@@H](n1c[n](F)cn1)C(=O)c2ccccc2
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C(=O)C(N2C=[N](C=N2)F)F
• Formula: C10 H8 F2 N3 O
• Name: (2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone
• PDB chain: 8ohl Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ohl PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H09
• Resolution: 1.29 Å
• Binding residue (original residue number in PDB): N121 V228 T241 E242 L245
• Binding residue (residue number reindexed from 1): N19 V126 T139 E140 L143
• 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:8ohl, PDBe:8ohl, PDBj:8ohl
• PDBsum: 8ohl
• UniProt: Q45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)