Structure of PDB 8c4n Chain B Binding Site BS01

Receptor Information
>8c4n Chain B (length=166) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNA
KISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGT
RHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKE
LVTVTAKKPSIFSKWK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain8c4n Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8c4n Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L31 D71 G72 Y87 L88 T102 A106
Binding residue
(residue number reindexed from 1)		L29 D69 G70 Y85 L86 T100 A104
Annotation score4
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8c4n, PDBe:8c4n, PDBj:8c4n
PDBsum8c4n
PubMed37223749
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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