Structure of PDB 6mo1 Chain A Binding Site BS01

Receptor Information
>6mo1 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 IDI16
InChIInChI=1S/C27H29N5O/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-33-18-24)32-25(17-31-26)30-16-20-9-12-29-13-10-20/h1-8,11,14,17-18,20,29H,9-10,12-13,15-16,28H2,(H,30,32)
InChIKeyINAQUPORVOZIIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5
ACDLabs 12.01NCc1ccc(cc1)c2ncc(nc2c4ccc(c3ccoc3)cc4)NCC5CCNCC5
CACTVS 3.385NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
FormulaC27 H29 N5 O
Name5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
ChEMBLCHEMBL4862353
DrugBank
ZINC
PDB chain6mo1 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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PDB6mo1 Discovery, X-ray Crystallography and Antiviral Activity of Allosteric Inhibitors of Flavivirus NS2B-NS3 Protease.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		K1073 K1074 D1075 G1148 L1149 G1151 I1165
Binding residue
(residue number reindexed from 1)		K80 K81 D82 G155 L156 G158 I159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,IC50=0.29uM
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:6mo1, PDBe:6mo1, PDBj:6mo1
PDBsum6mo1
PubMed31017399
UniProtQ91H74

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