Structure of PDB 5k5m Chain A Binding Site BS03

Receptor Information
>5k5m Chain A (length=563) Species: 11060 (dengue virus type 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLDIIGKRIEKIKQEHETSWHYDQDHPYKTWAYHGSYETKSSMVNGVVRL
LTKPWDVVPMVTQMAMEKVDTRTQEPKEGTKKLMKITAEWLWKELGKKKT
PRMCTREEFTRKVRSNWKSAREAVEDSRFWELVDKERNLHLEGKCETCVY
NMMRAIWYMWLGARFLEFEALGFLNEDHWFSRENSLSGVEGEGLHKLGYI
LRDVSKKEGGAMYADDTAGWDTRITLEDLKNEEMVTNHMEGEHKKLAEAI
FKLTYQNKVVRVQRPTVMDIISRRDQRGSTYGLNTFTNMEAQLIRQMEGE
GVFKSIQHLTVTEEIAVQNWLARVGRERLSRMAISGDDCVVKPLDDRFAS
ALTALNDMGKVRKDIQQWEPSRGWNDWTQVPFCSHHFHELIMKDGRVLVV
PCRNQDELIGRARISQGAGWSLRETACLGKSYAQMWSLMYFHRRDLRLAA
NAICSAVPSHWVPTSRTTWSIHAKHEWMTTEDMLTVWNRVWIQENPWMED
KTPVESWEEIPYLGKREDQWCGSLIGLTSRATWAKNIQTAINQVRSLIGN
EEYTDYMPSMKRF
Ligand information
Ligand ID68T
InChIInChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)
InChIKeyGFHHFWCGCHIDBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO
CACTVS 3.385COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO
ACDLabs 12.01c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC
FormulaC23 H21 N O7 S2
Name5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
ChEMBLCHEMBL3808633
DrugBank
ZINCZINC000584904702
PDB chain5k5m Chain A Residue 1003 [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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PDB5k5m Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L512 C709 R729 R737 M761 M765 T794 S796 H798 A799 K800 E802 W803
Binding residue
(residue number reindexed from 1)		L194 C383 R403 R411 M435 M439 T468 S470 H472 A473 K474 E476 W477
Annotation score1
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:0003968 RNA-dependent RNA polymerase activity
GO:0005524 ATP binding
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:5k5m, PDBe:5k5m, PDBj:5k5m
PDBsum5k5m
PubMed27500641
UniProtA0A097PIE2

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