Structure of PDB 6w91 Chain B Binding Site BS01

Receptor Information
>6w91 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 IDTJP
InChIInChI=1S/C6H6N2O3/c1-11-5(9)4-2-3-7-6(10)8-4/h2-3H,1H3,(H,7,8,10)
InChIKeyBJFHABUKRPPLGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)OC)=CC=N1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)C1=CC=NC(=O)N1
FormulaC6 H6 N2 O3
Namemethyl 2-oxo-2,5-dihydropyrimidine-4-carboxylate
ChEMBL
DrugBank
ZINCZINC000000331877
PDB chain6w91 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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PDB6w91 Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		A22 A23 G70 L109 S110 G112 V113 Y114
Binding residue
(residue number reindexed from 1)		A22 A23 G70 L109 S110 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:6w91, PDBe:6w91, PDBj:6w91
PDBsum6w91
PubMed33482665
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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