Structure of PDB 6h80 Chain A Binding Site BS01

Receptor Information
>6h80 Chain A (length=558) Species: 408692 (Dengue virus 3 Sri Lanka/1266/2000) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKMINGVVKLLT
KPWDVVPMVTQMAMKEKVDTRTPRPLPGTRKVMEITAEWLWRTLGRNKRP
RLCTREEFTKKVRTNDSAKAAVEDEEFWKLVDRERELHKLGKCGSCVYNM
SRAIWYMWLGVRYLEFEALGFLNEDHWFSRENSYSGVEGEGLHKLGYILR
DISKIPGGAMYADDTAGWDTRITEDDLHNEEKIIQQMDPEHRQLANAIFK
LTYQNKVVKVQTVMDIISRKDQRGSGQVGTYGLNTFTNMEAQLVRQMEGE
GVLTKADLENPHLLEKKITQWLETKGVERLKRMAISGDDCVVKPIDDRFA
NALLALNDMGKVRKDIPQWQPSKGWHDWQQVPFCSHHFHELIMKDGRKLV
VPCRPQDELIGRARISQGAGWSLRETACLGKAYAQMWSLMYFHRRDLRLA
SNAICSAVPVHWVPTSRTTWSIHAHHQWMTTEDMLTVWNRVWIEENPWME
DKTPVTTWENVPYLGKREDQWCGSLIGLTSRATWAQNIPTAIQQVRSLIG
NEEFLDYM
Ligand information
Ligand ID5V5
InChIInChI=1S/C13H12O3S/c1-16-11-5-4-9(8-13(14)15)7-10(11)12-3-2-6-17-12/h2-7H,8H2,1H3,(H,14,15)
InChIKeyHCAVDRSGOUZCSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CC(O)=O)cc1c2sccc2
OpenEye OEToolkits 2.0.4COc1ccc(cc1c2cccs2)CC(=O)O
FormulaC13 H12 O3 S
Name2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid
ChEMBLCHEMBL5182967
DrugBank
ZINCZINC000584905221
PDB chain6h80 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h80 Development and validation of RdRp Screen, a crystallization screen for viral RNA-dependent RNA polymerases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L511 C709 H711 R729 T794 S796 H798 A799 W803
Binding residue
(residue number reindexed from 1)		L192 C384 H386 R404 T469 S471 H473 A474 W478
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6h80, PDBe:6h80, PDBj:6h80
PDBsum6h80
PubMed30602529
UniProtQ6YMS4|POLG_DEN3S Genome polyprotein (Gene Name=pol)

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