Structure of PDB 7ex9 Chain A Binding Site BS03

Receptor Information
>7ex9 Chain A (length=180) Species: 1501396 (Ebinur lake virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPMYEQFLQRIQAVRTATVAKDISADILEARHDYFGRELCRALDIEYRNN
VLLDEIILDVYPGVNLMEYNVPHVTPDNYIWTGDMLLILDYKVSVGHDST
EVTYKKYTTLILPVMQEIGINTEICIIRANPVTNQISIVGEQFKRLFPTI
PVELNFARFFELRKMLLDKFADDEEFLMMI
Ligand information
Ligand IDU28
InChIInChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-
InChIKeyXJCFJTQYBHKWBO-VBKFSLOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/C(=O)OC
CACTVS 3.385CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)C=C(O)C(=O)OC
OpenEye OEToolkits 2.0.7CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)/C=C(/C(=O)OC)\O
OpenEye OEToolkits 2.0.7CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)C=C(C(=O)OC)O
FormulaC19 H24 Cl N O4
Namemethyl (Z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain7ex9 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ex9 Structural and Biochemical Basis for Development of Diketo Acid Inhibitors Targeting the Cap-Snatching Endonuclease of the Ebinur Lake Virus (Order: Bunyavirales ).
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H34 N52 D79 D92 Y93 K94
Binding residue
(residue number reindexed from 1)		H32 N50 D77 D90 Y91 K92
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
External links