Structure of PDB 5i3p Chain A Binding Site BS03

Receptor Information
>5i3p Chain A (length=585) Species: 11069 (dengue virus type 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMIN
GVVKLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTPRPLPGTRK
VMEITAEWLWRTLGRNKRPRLCTREEFTKKVRTNAADSAKAAVEDEEFWK
LVDRERELHKLGKCGSCVYNMSRAIWYMWLGVRYLEFEALGFLNEDHWFS
RENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHN
EEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDIISRKDQR
GSGQVGTYGLNTFTNMEAQLVRQMEGEGVLTKADLENPHLLEKKITQWLE
TKGVERLKRMAISGDDCVVKPIDDRFANALLALNDMGKVRKDIPQWQPSK
GWHDWQQVPFCSHHFHELIMKDGRKLVVPCRPQDELIGRARISQGAGWSL
RETACLGKAYAQMWSLMYFHRRDLRLASNAICSAVPVHWVPTSRTTWSIH
AHHQWMTTEDMLTVWNRVWIEENPWMEDKTPVTTWENVPYLGKREDQWCG
SLIGLTSRATWAQNIPTAIQQVRSLIGNEEFLDYM
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 chain5i3p 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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PDB5i3p Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L511 C709 S710 R729 R737 M761 M765 T794 S796 H798 A799 H800 Q802 W803
Binding residue
(residue number reindexed from 1)		L213 C411 S412 R431 R439 M463 M467 T496 S498 H500 A501 H502 Q504 W505
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5i3p, PDBe:5i3p, PDBj:5i3p
PDBsum5i3p
PubMed27500641
UniProtQ6YMS4|POLG_DEN3S Genome polyprotein (Gene Name=pol)

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