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BioLiP

Structure of PDB 8c4n Chain A Binding Site BS01

Receptor Information
>8c4n Chain A (length=152) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNAK
ISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGTR
HRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKEL
VT
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 A 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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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
Binding residue
(residue number reindexed from 1)		L28 D68 G69 Y84 L85 T99
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

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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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