Structure of PDB 4n3e Chain S Binding Site BS02

Receptor Information

>4n3e Chain S (length=159) Species: 65561 (Hypericum perforatum)

MAAYTIVKEEESPIAPHRLFKALVLERHQVLVKAQPHVFKSGEIIEGDGG
VGTVTKITFVDGHPLTYMLHKFDEIDAANFYCKYTLFEGDVLRDNIEKVV
YEVKLEAVGGGSKGKITVTYHPKPGCTVNEEEVKIGEKKAYEFYKQVEEY
LAANPEVFA

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: 4n3e Chain S Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n3e Likelihood-based molecular-replacement solution for a highly pathological crystal with tetartohedral twinning and sevenfold translational noncrystallographic symmetry.
• Resolution: 2.43 Å
• Binding residue (original residue number in PDB): R27 L31 Q35 F39 V91 E132 G136 A140
• Binding residue (residue number reindexed from 1): R27 L31 Q35 F39 V91 E132 G136 A140
• 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:4n3e, PDBe:4n3e, PDBj:4n3e
• PDBsum: 4n3e
• PubMed: 24531481
• UniProt: Q8H1L1