Structure of PDB 8aai Chain C Binding Site BS02

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 C 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)		H208 V209 G210 F211 I212 F213 D251
Binding residue
(residue number reindexed from 1)		H98 V99 G100 F101 I102 F103 D141
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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