Structure of PDB 8c4p Chain A Binding Site BS01

Receptor Information
>8c4p Chain A (length=173) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSYGSRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIE
TGIPLNAKISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPF
LSKELGTRHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEEL
HKILLKELVTVTAKKPSIFSKWK
Ligand information
Ligand IDTJ9
InChIInChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14)
InChIKeyHJVCYSMRXGHUDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2csc(n2)N
FormulaC9 H10 N4 O S2
Name~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
ChEMBLCHEMBL3646788
DrugBank
ZINCZINC000004245272
PDB chain8c4p 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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PDB8c4p Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D71 Y87 L88 L90
Binding residue
(residue number reindexed from 1)		D76 Y92 L93 L95
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:8c4p, PDBe:8c4p, PDBj:8c4p
PDBsum8c4p
PubMed37223749
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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