Structure of PDB 8s47 Chain B Binding Site BS01

Receptor Information
>8s47 Chain B (length=154) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLNAK
ISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELGTR
HRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLKEL
VTVT
Ligand information
Ligand ID47U
InChIInChI=1S/C13H16N4O/c1-9-11(10(2)17(3)16-9)8-13(18)15-12-6-4-5-7-14-12/h4-7H,8H2,1-3H3,(H,14,15,18)
InChIKeyOGOQOFZVILXVSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)CC(=O)Nc2ccccn2
CACTVS 3.385Cn1nc(C)c(CC(=O)Nc2ccccn2)c1C
ACDLabs 12.01O=C(Nc1ncccc1)Cc2c(n(nc2C)C)C
FormulaC13 H16 N4 O
NameN-(pyridin-2-yl)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain8s47 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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PDB8s47 CdaA-D07 complex
Resolution2.11 Å
Binding residue
(original residue number in PDB)		L31 Y87 L88 L90 A106
Binding residue
(residue number reindexed from 1)		L28 Y84 L85 L87 A103
Annotation score1
External links
PDB RCSB:8s47, PDBe:8s47, PDBj:8s47
PDBsum8s47
PubMed
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

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