Structure of PDB 8aai Chain C Binding Site BS01

Receptor Information
>8aai Chain C (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVG
FIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILST
SGTVVTITIMPA
Ligand information
Ligand IDLKV
InChIInChI=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
InChIKeyZLJCDMXBPPBVSF-GWCFXTLKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)N[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(C)C(=O)O)N1Cc2ccccc2C1=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
CACTVS 3.385CC(C)[CH](N1Cc2ccccc2C1=O)C(=O)N[CH](C)C(O)=O
FormulaC16 H20 N2 O4
Name(2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8aai Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8aai Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		S259 T260
Binding residue
(residue number reindexed from 1)		S149 T150
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8aai, PDBe:8aai, PDBj:8aai
PDBsum8aai
PubMed36939673
UniProtO00560|SDCB1_HUMAN Syntenin-1 (Gene Name=SDCBP)

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