Structure of PDB 6w8z Chain D Binding Site BS01

Receptor Information
>6w8z Chain D (length=162) Species: 37124 (Chikungunya virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNS
ATPVGTAKTVMCGTYPVIHAVGPNFSNYSESEGDRELAAAYREVAKEVTR
LGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEW
EKKISEAIQMRT
Ligand information
Ligand IDTJD
InChIInChI=1S/C10H8N2O3/c1-15-9(13)8-6-4-2-3-5-7(6)11-10(14)12-8/h2-5H,1H3,(H,11,12,14)
InChIKeyLUWXFZYTFMIZSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C1=NC(=O)Nc2ccccc12
ACDLabs 12.01N2=C(C(=O)OC)c1c(cccc1)NC2=O
OpenEye OEToolkits 2.0.7COC(=O)C1=NC(=O)Nc2c1cccc2
FormulaC10 H8 N2 O3
Namemethyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
ChEMBL
DrugBank
ZINCZINC000238342306
PDB chain6w8z Chain D Residue 201 [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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PDB6w8z Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A22 A23 G70 S110 T111 G112 V113 Y114
Binding residue
(residue number reindexed from 1)		A24 A25 G72 S112 T113 G114 V115 Y116
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.7.7.-
2.7.7.19: polynucleotide adenylyltransferase.
2.7.7.48: RNA-directed RNA polymerase.
3.1.3.84: ADP-ribose 1''-phosphate phosphatase.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.1.74: mRNA 5'-phosphatase.
3.6.4.13: RNA helicase.
External links
PDB RCSB:6w8z, PDBe:6w8z, PDBj:6w8z
PDBsum6w8z
PubMed33482665
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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