Structure of PDB 8c4p Chain B Binding Site BS01

Receptor Information
>8c4p 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 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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 T102 R103
Binding residue
(residue number reindexed from 1)		D69 Y85 L86 L88 T100 R101
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8c4p, PDBe:8c4p, PDBj:8c4p
PDBsum8c4p
PubMed37223749
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

[Back to BioLiP]