Structure of PDB 7ex7 Chain A Binding Site BS03

Receptor Information
>7ex7 Chain A (length=172) 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
PVELNFARFFELRKMLLDKFAD
Ligand information
Ligand ID1I6
InChIInChI=1S/C25H28ClNO5/c1-31-21-5-3-4-19(14-21)17-27-12-10-25(11-13-27,16-18-6-8-20(26)9-7-18)23(29)15-22(28)24(30)32-2/h3-9,14-15,28H,10-13,16-17H2,1-2H3/b22-15-
InChIKeyIXSRRBIOQJQPCE-JCMHNJIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)OC)\O
CACTVS 3.385COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
CACTVS 3.385COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)OC)O
FormulaC25 H28 Cl N O5
Namemethyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
ChEMBL
DrugBank
ZINC
PDB chain7ex7 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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PDB7ex7 Structural and Biochemical Basis for Development of Diketo Acid Inhibitors Targeting the Cap-Snatching Endonuclease of the Ebinur Lake Virus (Order: Bunyavirales ).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L30 E31 H34 N52 H75 D79 Y93 K94
Binding residue
(residue number reindexed from 1)		L28 E29 H32 N50 H73 D77 Y91 K92
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
External links