Structure of PDB 8aap Chain B Binding Site BS01

Receptor Information

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

DPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVG
FIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILST
SGTVVTITIMPA

Ligand information

• Ligand ID: LLV
• InChI: InChI=1S/C28H24BrFN2O5/c1-15(28(36)37)31-26(34)25(32-14-20-12-21(29)8-9-22(20)27(32)35)11-17-3-5-18(6-4-17)23-13-19(16(2)33)7-10-24(23)30/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,31,34)(H,36,37)/t15-,25-/m0/s1
• InChIKey: OIZONSTWGHXIOF-MQNRADLISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4cc(ccc4C3=O)Br
  CACTVS 3.385: C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=O)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4cc(ccc4C3=O)Br
  CACTVS 3.385: C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=O)C(O)=O
• Formula: C28 H24 Br F N2 O5
• Name: (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid
• PDB chain: 8aap Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aap Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
• Resolution: 2.174 Å
• Binding residue (original residue number in PDB): D204 H208 V209 G210 F211 I212 F213 V222 D251 S252
• Binding residue (residue number reindexed from 1): D94 H98 V99 G100 F101 I102 F103 V112 D141 S142
• Annotation score: 1

External links

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