Structure of PDB 7h9g Chain D Binding Site BS01
Receptor Information
>7h9g Chain D (length=159) Species:
37124
(Chikungunya virus) [
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PSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATP
VGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGV
NSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKK
ISEAIQMRT
Ligand information
Ligand ID
1SQ
InChI
InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKey
OSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
n1c(c2c(cc1)cccc2)N
OpenEye OEToolkits 1.5.0
c1ccc2c(c1)ccnc2N
CACTVS 3.341
Nc1nccc2ccccc12
Formula
C9 H8 N2
Name
ISOQUINOLIN-1-AMINE;
1-AMINO-ISOQUINOLINE
ChEMBL
CHEMBL62083
DrugBank
ZINC
ZINC000000154817
PDB chain
7h9g Chain D Residue 206 [
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Receptor-Ligand Complex Structure
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PDB
7h9g
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
Resolution
1.53 Å
Binding residue
(original residue number in PDB)
R8 M9 D10 R144
Binding residue
(residue number reindexed from 1)
R7 M8 D9 R143
Annotation score
1
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:7h9g
,
PDBe:7h9g
,
PDBj:7h9g
PDBsum
7h9g
PubMed
UniProt
Q8JUX6
|POLN_CHIKS Polyprotein P1234
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