Structure of PDB 6w8q Chain B Binding Site BS01

Receptor Information
>6w8q Chain B (length=160) Species: 37124 (Chikungunya virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSAT
PVGTAKTVMCGTYPVIHAVGPNFSNYSESEGDRELAAAYREVAKEVTRLG
VNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEK
KISEAIQMRT
Ligand information
Ligand IDTJS
InChIInChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeySTARWXDKVTUOKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1=NC(=O)NC2=C1CCCC2
OpenEye OEToolkits 2.0.7C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O
ACDLabs 12.01C1CCCC2=C1NC(N=C2C(O)=O)=O
FormulaC9 H10 N2 O3
Name2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000012243743
PDB chain6w8q Chain B 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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PDB6w8q Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		A22 A23 G70 S110 T111 G112 V113 Y114
Binding residue
(residue number reindexed from 1)		A22 A23 G70 S110 T111 G112 V113 Y114
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:6w8q, PDBe:6w8q, PDBj:6w8q
PDBsum6w8q
PubMed33482665
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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