Structure of PDB 6i2k Chain A Binding Site BS01

Receptor Information
>6i2k Chain A (length=290) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDRVADMIESRALTQALPAPTGQNTQVSSHRLDTGEVPALQAAEIGASSN
TSDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLEGTTNPSGYA
NWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGQVVPQLLQYMFVP
PGAPKPESRESLAWQTATNPSVFVKLTDPPAQVSVPFMSPASAYQWFYDG
YPTFGEHKQEKDLEYGACPNNMMGTFSVRTVGSSKSKYALVVRIYMRMKH
VRAWIPRPMRNQNYLFKANPNYAGDSIKPTGTSRNAITTL
Ligand information
Ligand ID906
InChIInChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1
InChIKeySRJKGDFZRYDLKM-WYZSWBMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N
ACDLabs 12.01O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
OpenEye OEToolkits 1.7.6CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
FormulaC23 H31 N5 O3
Name1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
ChEMBL
DrugBank
ZINCZINC000098208611
PDB chain6i2k Chain A Residue 301 [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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PDB6i2k Unexpected mode of engagement between enterovirus 71 and its receptor SCARB2.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		I111 I113 T114 F135 F155 P177 S178 V179 V192 Y201 Q202 W203 N228
Binding residue
(residue number reindexed from 1)		I104 I106 T107 F128 F148 P170 S171 V172 V185 Y194 Q195 W196 N221
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
External links
PDB RCSB:6i2k, PDBe:6i2k, PDBj:6i2k
PDBsum6i2k
PubMed30531980
UniProtQ66479|POLG_HE71M Genome polyprotein

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