Structure of PDB 5abj Chain A Binding Site BS01

Receptor Information
>5abj Chain A (length=286) Species: 31704 (Coxsackievirus A16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPIADMISLTALQVLPTAANTEASSHRLGTGVVPALQAAETGASSNASDK
NLIETRCVLNHHSTQETAIGNFFSRAGLVSIITMPTTGTQNTDGYVNWDI
DLMGYAQLRRKCELFTYMRFDAEFTFVVAKPNGELVPQLLQYMYVPPGAP
KPTSRDSFAWQTATNPSVFVKMTDPPAQVSVPFMSPASAYQWFYDGYPTF
GEHLQANDLDYGQCPNNMMGTFSIRTVGTEKSPHSITLRVYMRIKHVRAW
IPRPLRNQPYLFKTNPNYKGNDIKCTSTSRDKITTL
Ligand information
Ligand IDYM2
InChIInChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1
InChIKeyIRYPPICIQPYQGY-YSRPOPIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccncc3
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3
CACTVS 3.385CCO\N=C\c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccncc3)cc1
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccncc3)cc1
ACDLabs 12.01O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
FormulaC23 H30 N4 O3
Name1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE
ChEMBL
DrugBank
ZINCZINC000035968648
PDB chain5abj Chain A Residue 1299 [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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PDB5abj Structure Elucidation of Coxsackievirus A16 in Complex with Gpp3 Informs a Systematic Review of Highly Potent Capsid Binders to Enteroviruses.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I111 L113 M114 F135 Y155 P177 Y201 Q202 W203 N228
Binding residue
(residue number reindexed from 1)		I100 L102 M103 F124 Y144 P166 Y190 Q191 W192 N217
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