Structure of PDB 6izz Chain A Binding Site BS03

Receptor Information
>6izz Chain A (length=568) Species: 11069 (dengue virus type 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMDVIGERIRRIKEEHSSTWHYDDENPYKTWAYHGSYEVKATGSASSMIN
GVVKLLTKPWDVVPTVTQMAMTDTTPFGQQRVFKEKVDTRTPKPMPGTRK
VMEITAGWLWRTLGRNKRPRLCTREEFTKKVRTNDSARAAVEDEEFWKLV
DRERELHKQGKCGSCVYNMMWLGARYLEFEALGFLNEDHWFSRENSYSGV
EGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHNEEKITQQM
DPEHRQLANAIFKLTYQNKVVKVQRPTPKGTVMDIISRKDQRGSGQVGTY
GLNTFTNMEAQLIRQMEGEGVLSKTDLENPHLLEKKITQWLETKGVERLK
RMAISGDDCVVKPIDDRFANALLALNDMGKVRKDIPQWQPSKGWHDWQQV
PFCSHHFHELIMKDGRKLVVPCRPQDELIGRARISQGAGWSLKETACLGK
AYAQMWALMYFHRRDLRLASNAICSAVPVHWVPHQWMTTEDMLTVWNRVW
IEDNPWMEDKTPVTTWEDVPYLGKREDQWCGSLIGLTSRATWAQNILTAI
QQVRSLIGNEEFLDYMPS
Ligand information
Ligand IDB5C
InChIInChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3
InChIKeyGBLGMSCMLNOGSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2(Sc1cc(OC(C)=O)ccc1O2)=O
OpenEye OEToolkits 2.0.6CC(=O)Oc1ccc2c(c1)SC(=O)O2
CACTVS 3.385CC(=O)Oc1ccc2OC(=O)Sc2c1
FormulaC9 H6 O4 S
Name2-oxo-2H-1,3-benzoxathiol-5-yl acetate
ChEMBLCHEMBL5171584
DrugBank
ZINCZINC000000103064
PDB chain6izz Chain A Residue 903 [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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PDB6izz Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Q760 C780 D808 M809 W833 Y882
Binding residue
(residue number reindexed from 1)		Q454 C474 D491 M492 W516 Y565
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:6izz, PDBe:6izz, PDBj:6izz
PDBsum6izz
PubMed31738758
UniProtQ5I3C1

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