Structure of PDB 6yx2 Chain B Binding Site BS02

Receptor Information
>6yx2 Chain B (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAKAQTPIEEFTPTPAFPALQ
YLESVDEGGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLM
VKVVMVTRHPD
Ligand information
Ligand IDPWW
InChIInChI=1S/C13H14N2O4/c16-8-2-1-3-12(17)15-14-9-10-4-6-11(7-5-10)13(18)19/h4-9H,1-3H2,(H,15,17)(H,18,19)/b14-9+
InChIKeyUZWVZLUSNSIXTA-NTEUORMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NNC(=O)CCCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)C=NNC(=O)CCCC=O
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=N/NC(=O)CCCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)/C=N/NC(=O)CCCC=O
FormulaC13 H14 N2 O4
Name4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6yx2 Chain D Residue 901 [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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PDB6yx2 Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L678 R679 R736
Binding residue
(residue number reindexed from 1)		L28 R29 R86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yx2, PDBe:6yx2, PDBj:6yx2
PDBsum6yx2
PubMed34163995
UniProtQ9Y566|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)

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