Structure of PDB 8aak Chain A Binding Site BS01

Receptor Information

>8aak Chain A (length=163) Species: 9606 (Homo sapiens)

DPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVG
FIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILST
SGTVVTITIMPAF

Ligand information

• Ligand ID: LL6
• InChI: InChI=1S/C20H20N2O4/c1-13(20(25)26)21-18(23)17(11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)19(22)24/h2-10,13,17H,11-12H2,1H3,(H,21,23)(H,25,26)/t13-,17-/m0/s1
• InChIKey: UFEBTJRSHCOXAH-GUYCJALGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C(=O)O)NC(=O)C(Cc1ccccc1)N2Cc3ccccc3C2=O
  CACTVS 3.385: C[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N2Cc3ccccc3C2=O
  CACTVS 3.385: C[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
• Formula: C20 H20 N2 O4
• Name: (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid
• PDB chain: 8aak Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aak Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
• Resolution: 2.554 Å
• Binding residue (original residue number in PDB): H208 V209 F211 F213 D251 L258
• Binding residue (residue number reindexed from 1): H98 V99 F101 F103 D141 L148
• Annotation score: 1

External links

• PDB: RCSB:8aak, PDBe:8aak, PDBj:8aak
• PDBsum: 8aak
• PubMed: 36939673
• UniProt: O00560|SDCB1_HUMAN Syntenin-1 (Gene Name=SDCBP)