Structure of PDB 6sjj Chain I Binding Site BS01

Receptor Information

>6sjj Chain I (length=161) Species: 65561 (Hypericum perforatum)

FTMAAYTIVKEEESPIAPHRLFKALVLERHQVLVKAQPHVFKSGEIIEGD
GGVGTVTKITFVDGHPLTYMLHKFDEIDAANFYCKYTLFEGDVLRDNIEK
VVYEVKLEAVGGGSKGKITVTYHPKPGCTVNEEEVKIGEKKAYEFYKQVE
EYLAANPEVFA

Ligand information

• Ligand ID: 2AN
• InChI: InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
• InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
  CACTVS 3.370: O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
• Formula: C16 H13 N O3 S
• Name: 8-ANILINO-1-NAPHTHALENE SULFONATE
• ChEMBL: CHEMBL285527
• DrugBank: DB04474
• ZINC: ZINC000001532216
• PDB chain: 6sjj Chain I Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sjj A new modulated crystal structure of the ANS complex of the St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R27 Q35 F39 F59 V91 G136 K139 A140
• Binding residue (residue number reindexed from 1): R29 Q37 F41 F61 V93 G138 K141 A142
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004864 protein phosphatase inhibitor activity
• GO:0010427 abscisic acid binding
• GO:0038023 signaling receptor activity

Biological Process

• GO:0006952 defense response
• GO:0009738 abscisic acid-activated signaling pathway

Cellular Component

• GO:0005634 nucleus
• GO:0005737 cytoplasm

External links

• PDB: RCSB:6sjj, PDBe:6sjj, PDBj:6sjj
• PDBsum: 6sjj
• PubMed: 32627738
• UniProt: A0A160HRF0