Structure of PDB 8c4o Chain B Binding Site BS01

Receptor Information
>8c4o Chain B (length=151) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNAKI
SSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGTRH
RAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKELV
T
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8c4o Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8c4o Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		L31 D71 G72 L88 G101 T102 R103 H104 A106 S122 E123 E124
Binding residue
(residue number reindexed from 1)		L27 D67 G68 L84 G97 T98 R99 H100 A102 S118 E119 E120
Annotation score5
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:8c4o, PDBe:8c4o, PDBj:8c4o
PDBsum8c4o
PubMed37223749
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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