Structure of PDB 5z89 Chain A Binding Site BS01

Receptor Information

>5z89 Chain A (length=268) Species: 68872 (Striga hermonthica)

SIGLAHNVTILGSGETTVVLGHGYGTDQSVWKLLVPYLVDDYKVLLYDHM
GAGTTNPDYFDFDRYSSLEGYSYDLIAILEEFQVSKCIYVGHDMSSMAAA
VASIFRPDLFHKLVMISPTPRLINTEEYYGGFEQKVMDETLRSLDENFKS
LSLGTAPLLLACDLESAAMQEYCRTLFNMRPDIACCITRMICGLDLRPYL
GHVTVPCHIIQSSNDIMVPVAVGEYLRKNLGGPSVVEVMPTEGHLPHLSM
PEVTIPVVLRHIRQDITD

Ligand information

• Ligand ID: EGC
• InChI: InChI=1S/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3
• InChIKey: VJYAJQFKKLYARJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
  OpenEye OEToolkits 1.5.0: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
  ACDLabs 10.04: O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCO
• Formula: C32 H58 O10
• Name: 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL;
  TRITON X-100
• ZINC: ZINC000039470915
• PDB chain: 5z89 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5z89 Structural basis for specific inhibition of the highly sensitive ShHTL7 receptor.
• Resolution: 1.42 Å
• Binding residue (original residue number in PDB): M139 T142 T190
• Binding residue (residue number reindexed from 1): M137 T140 T188
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.71,Kd=195nM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0080167 response to karrikin

External links

• PDB: RCSB:5z89, PDBe:5z89, PDBj:5z89
• PDBsum: 5z89
• PubMed: 30021834
• UniProt: A0A0M3PNA2