Structure of PDB 8c4r Chain A Binding Site BS01

Receptor Information
>8c4r Chain A (length=153) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNA
KISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGT
RHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKE
LVT
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain8c4r Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8c4r Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L88 L90 T102
Binding residue
(residue number reindexed from 1)		L86 L88 T100
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:8c4r, PDBe:8c4r, PDBj:8c4r
PDBsum8c4r
PubMed37223749
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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