Structure of PDB 7oa4 Chain GGG Binding Site BS01

Receptor Information
>7oa4 Chain GGG (length=184) Species: 11577 (La Crosse virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMDYQEYQQFLARINTARDACVAKDIDVDLLMARHDYFGRELCKSLNIEY
RNDVPFIDIILDIRPEVDPLTIDAPHITPDNYLYINNVLYIIDYKVSVSN
ESSVITYDKYYELTRDISDRLSIPIEIVIIRIDPVSRDLHINSDRFKELY
PTIVVDINFNQFFDLKQLLYEKFGDDEEFLLKVA
Ligand information
Ligand ID0N8
InChIInChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
InChIKeyDGJZJCIAWLMRBY-ZHZULCJRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
CACTVS 3.370OC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3
CACTVS 3.370OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
FormulaC23 H24 Cl N O4
Name(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
ChEMBLCHEMBL463590
DrugBank
ZINCZINC000100970611
PDB chain7oa4 Chain GGG 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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PDB7oa4 Crystal structure of the N-terminal endonuclease domain of La Crosse virus L-protein bound to compound L-742,001
Resolution2.9 Å
Binding residue
(original residue number in PDB)
L30 M31 H34 D52 D79 K94
Binding residue
(residue number reindexed from 1)
L31 M32 H35 D53 D80 K95
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.1.-.-
External links
PDB RCSB:7oa4, PDBe:7oa4, PDBj:7oa4
PDBsum7oa4
PubMed38656310
UniProtA5HC98|L_BUNLC RNA-directed RNA polymerase L (Gene Name=L)

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