Structure of PDB 4iup Chain A Binding Site BS02

Receptor Information

>4iup Chain A (length=128) Species: 3702 (Arabidopsis thaliana)

ADLAFEAKSARDYAWYDVSSFLTYRVLRTGELEVRVRFSHDEWVNVKTSV
RERSIPVEPSECGRVNVGDLMLCFQEREDQALYCDGHVMNIKRGIHDHAR
CNCVFLVRYELDNTEESLGLERICRRPE

Ligand information

• Ligand ID: CVM
• InChI: InChI=1S/C22H40O11/c23-10-13-15(25)16(26)18(28)22(31-13)33-20-14(11-24)32-21(19(29)17(20)27)30-9-5-4-8-12-6-2-1-3-7-12/h12-29H,1-11H2/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
• InChIKey: JRNQXDHDSXBSFV-WXFJLFHKSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: C1CCC(CC1)CCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
  OpenEye OEToolkits 1.6.1: C1CCC(CC1)CCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
  CACTVS 3.352: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: O(CCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
  CACTVS 3.352: OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
• Formula: C22 H40 O11
• Name: CYMAL-4;
  4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
• ZINC: ZINC000058632213
• PDB chain: 4iup Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4iup Polymerase IV occupancy at RNA-directed DNA methylation sites requires SHH1.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F145 V179
• Binding residue (residue number reindexed from 1): F21 V50
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003682 chromatin binding

External links

• PDB: RCSB:4iup, PDBe:4iup, PDBj:4iup
• PDBsum: 4iup
• PubMed: 23636332
• UniProt: Q9XI47|SHH1_ARATH Protein SAWADEE HOMEODOMAIN HOMOLOG 1 (Gene Name=SHH1)