Structure of PDB 6mo0 Chain A Binding Site BS01

Receptor Information
>6mo0 Chain A (length=164) Species: 11060 (dengue virus type 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADLELERAADVRWEEQAEISGSSLEDGAYRIKQKGILGYSQIGAGVYKE
GTFHTMWHVTRGAVLMHKGKRIEPSWADVKKDLISYGGGWKLEGEWKEGE
EVQVLALEPGKNPRAVQTKPGLFKTNTGTIGAVSLDFSPGTSGSPIVDKK
GKVVGLYGIANTEK
Ligand information
Ligand IDJVJ
InChIInChI=1S/C27H28N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,11,14,16,18,20,29H,9-10,12-13,15,17,28H2
InChIKeyNRQBIXPRZQFYDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4)OCC5CCNCC5
CACTVS 3.385NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5
FormulaC27 H28 N4 O2
Name1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
ChEMBLCHEMBL4850391
DrugBank
ZINC
PDB chain6mo0 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mo0 Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K1074 D1075 L1076 G1148 L1149 G1151 I1165
Binding residue
(residue number reindexed from 1)		K81 D82 L83 G155 L156 G158 I159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.23,IC50=0.59uM
Enzymatic activity
Enzyme Commision number 3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003724 RNA helicase activity
GO:0004252 serine-type endopeptidase activity
GO:0005524 ATP binding
Cellular Component
GO:0044423 virion component

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:6mo0, PDBe:6mo0, PDBj:6mo0
PDBsum6mo0
PubMed31017399
UniProtQ91H74

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