Structure of PDB 4cdw Chain A Binding Site BS01

Receptor Information

>4cdw Chain A (length=297) Species: 39054 (Enterovirus A71)

GDRVADVIESSIGDSVSRALTHALPAPTGQNTQVSSHRLDTGKVPALQAA
EIGASSNASDESMIETRCVLNSHSTAETTLDSFFSRAGLVGEIDLPLKGT
TNPNGYANWDIDITGYAQMRRKVELFTYMRFDAEFTFVACTPTGEVVPQL
LQYMFVPPGAPKPDSRESLAWQTATNPSVFVKLSDPPAQVSVPFMSPASA
YQWFYDGYPTFGEHKQEKDLEYGACPNNMMGTFSVRTVGTSKSKYPLVVR
IYMRMKHVRAWIPRPMRNQNYLFKANPNYAGNSIKPTGASRTAITTL

Ligand information

• Ligand ID: VR2
• InChI: InChI=1S/C20H24IN3O2/c1-16(9-15-26-19-4-2-17(21)3-5-19)8-12-23-13-14-24(20(23)25)18-6-10-22-11-7-18/h2-7,10-11,16H,8-9,12-15H2,1H3/t16-/m0/s1
• InChIKey: SVYVYARVADIYRJ-INIZCTEOSA-N
• SMILES:
  ACDLabs 12.01: Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc3
  CACTVS 3.385: C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
  CACTVS 3.385: C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
  OpenEye OEToolkits 1.9.2: C[C@@H](CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I
  OpenEye OEToolkits 1.9.2: CC(CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I
• Formula: C20 H24 I N3 O2
• Name: 1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one
• ZINC: ZINC000098209537
• PDB chain: 4cdw Chain A Residue 1298

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cdw More-Powerful Virus Inhibitors from Structure-Based Analysis of Hev71 Capsid-Binding Molecules
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): I111 D112 I113 T114 F135 F155 M195 Y201 Q202 W203 N228
• Binding residue (residue number reindexed from 1): I111 D112 I113 T114 F135 F155 M195 Y201 Q202 W203 N228
• Annotation score: 1

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:4cdw, PDBe:4cdw, PDBj:4cdw
• PDBsum: 4cdw
• PubMed: 24509833
• UniProt: B2ZUN0