Structure of PDB 6yx1 Chain A Binding Site BS01

Receptor Information
>6yx1 Chain A (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAEFTPTPAFPALQYLESVDE
GGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLMVKVVMVT
R
Ligand information
Ligand IDPWT
InChIInChI=1S/C13H16N2O4/c16-8-4-3-7-12(17)15-14-9-10-5-1-2-6-11(10)13(18)19/h1-2,5-6,8,14H,3-4,7,9H2,(H,15,17)(H,18,19)
InChIKeyWAEOIFKXEDZIQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1CNNC(=O)CCCC=O
FormulaC13 H16 N2 O4
Name2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6yx1 Chain A Residue 801 [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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PDB6yx1 Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L678 G680 H735 R736
Binding residue
(residue number reindexed from 1)		L28 G30 H78 R79
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yx1, PDBe:6yx1, PDBj:6yx1
PDBsum6yx1
PubMed34163995
UniProtQ9Y566|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)

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