Structure of PDB 8aai Chain B Binding Site BS01

Receptor Information

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

DPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVG
FIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILST
SGTVVTITIMPA

Ligand information

• Ligand ID: LKV
• InChI: InChI=1S/C16H20N2O4/c1-9(2)13(14(19)17-10(3)16(21)22)18-8-11-6-4-5-7-12(11)15(18)20/h4-7,9-10,13H,8H2,1-3H3,(H,17,19)(H,21,22)/t10-,13-/m0/s1
• InChIKey: ZLJCDMXBPPBVSF-GWCFXTLKSA-N
• SMILES:
  CACTVS 3.385: CC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)N[C@@H](C)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)NC(C)C(=O)O)N1Cc2ccccc2C1=O
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
  CACTVS 3.385: CC(C)[CH](N1Cc2ccccc2C1=O)C(=O)N[CH](C)C(O)=O
• Formula: C16 H20 N2 O4
• Name: (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid
• PDB chain: 8aai Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aai Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
• Resolution: 2.76 Å
• Binding residue (original residue number in PDB): H208 V209 G210 F211 I212 F213 D251 L258
• Binding residue (residue number reindexed from 1): H98 V99 G100 F101 I102 F103 D141 L148
• Annotation score: 1

External links

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