Structure of PDB 8s4a Chain B Binding Site BS01

Receptor Information
>8s4a Chain B (length=153) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNAKI
SSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGTRH
RAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKELV
TVT
Ligand information
Ligand IDAJO
InChIInChI=1S/C11H14N4O/c1-9-4-3-5-10(13-9)14-11(16)8-15(2)7-6-12/h3-5H,7-8H2,1-2H3,(H,13,14,16)
InChIKeyHQGFIXPFALUWCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(n1)NC(=O)CN(C)CC#N
CACTVS 3.385CN(CC#N)CC(=O)Nc1cccc(C)n1
FormulaC11 H14 N4 O
Name2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8s4a 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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PDB8s4a CdaA-B04 complex
Resolution2.23 Å
Binding residue
(original residue number in PDB)		Y87 L88 L90
Binding residue
(residue number reindexed from 1)		Y83 L84 L86
Annotation score1
External links
PDB RCSB:8s4a, PDBe:8s4a, PDBj:8s4a
PDBsum8s4a
PubMed
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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