Structure of PDB 7h78 Chain A Binding Site BS01

Receptor Information
>7h78 Chain A (length=163) Species: 37124 (Chikungunya virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKN
SATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVT
RLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKE
WEKKISEAIQMRT
Ligand information
Ligand IDLRF
InChIInChI=1S/C8H10N4OS/c1-5-6(3-9)8(14-11-5)12(2)4-7(10)13/h4H2,1-2H3,(H2,10,13)
InChIKeyBCFQGXBWVPWHCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1c(snc1C)N(C)CC(N)=O
OpenEye OEToolkits 2.0.7Cc1c(c(sn1)N(C)CC(=O)N)C#N
CACTVS 3.385CN(CC(N)=O)c1snc(C)c1C#N
FormulaC8 H10 N4 O S
NameN~2~-(4-cyano-3-methyl-1,2-thiazol-5-yl)-N~2~-methylglycinamide
ChEMBL
DrugBank
ZINCZINC000253415400
PDB chain7h78 Chain A Residue 209 [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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PDB7h78 Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D10 I11 G32 V33 Y142 R144
Binding residue
(residue number reindexed from 1)		D13 I14 G35 V36 Y145 R147
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:7h78, PDBe:7h78, PDBj:7h78
PDBsum7h78
PubMed
UniProtQ8JUX6|POLN_CHIKS Polyprotein P1234

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