Structure of PDB 8s47 Chain A Binding Site BS01

Receptor Information
>8s47 Chain A (length=154) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSRIEREQHHLIESIEKSTQYMAKRRIGALISVARDTGMDDYIETGIPLN
AKISSQLLINIFIPNTPLHDGAVIIKGNEIASAASYLPLSDSPFLSKELG
TRHRAALGISEVTDSITIVVSEETGGISLTKGGELFRDVSEEELHKILLK
ELVT
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 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

[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]
PDB8s47 CdaA-D07 complex
Resolution2.11 Å
Binding residue
(original residue number in PDB)		L31 Y87 L88 L90 T102 A106
Binding residue
(residue number reindexed from 1)		L30 Y86 L87 L89 T101 A105
Annotation score1
External links
PDB RCSB:8s47, PDBe:8s47, PDBj:8s47
PDBsum8s47
PubMed
UniProtQ8Y5E4|DACA_LISMO Diadenylate cyclase (Gene Name=dacA)

[Back to BioLiP]