Structure of PDB 8aao Chain B Binding Site BS01

Receptor Information

>8aao Chain B (length=162) Species: 9606 (Homo sapiens)

DPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVG
FIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILST
SGTVVTITIMPA

Ligand information

• Ligand ID: LN2
• InChI: InChI=1S/C28H25FN2O5/c1-16(28(35)36)30-26(33)25(31-15-21-5-3-4-6-22(21)27(31)34)13-18-7-9-19(10-8-18)23-14-20(17(2)32)11-12-24(23)29/h3-12,14,16,25H,13,15H2,1-2H3,(H,30,33)(H,35,36)/t16-,25-/m0/s1
• InChIKey: TXGHAFIFHKHLOM-LMKMVOKYSA-N
• SMILES:
  CACTVS 3.385: C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O
  OpenEye OEToolkits 2.0.7: CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O
  CACTVS 3.385: C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O
• Formula: C28 H25 F N2 O5
• Name: (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid
• PDB chain: 8aao Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aao Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
• Resolution: 2.469 Å
• Binding residue (original residue number in PDB): D204 H208 V209 G210 F211 I212 F213 V222 S225 D251
• Binding residue (residue number reindexed from 1): D94 H98 V99 G100 F101 I102 F103 V112 S115 D141
• Annotation score: 1

External links

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