Structure of PDB 6yx0 Chain B Binding Site BS02

Receptor Information
>6yx0 Chain B (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAKAQTPIEEFTPTPAFPALQ
YLESVDEGGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLM
VKVVMVTRHPDM
Ligand information
Ligand IDPWQ
InChIInChI=1S/C12H12N2O4/c15-7-1-2-11(16)14-13-8-9-3-5-10(6-4-9)12(17)18/h3-8H,1-2H2,(H,14,16)(H,17,18)/b13-8+
InChIKeyYBTAMVPSZKNTLP-MDWZMJQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C=NNC(=O)CCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)/C=N/NC(=O)CCC=O
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=N/NC(=O)CCC=O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)C=NNC(=O)CCC=O
FormulaC12 H12 N2 O4
Name4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6yx0 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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PDB6yx0 Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution1.57 Å
Binding residue
(original residue number in PDB)
L678 R679 H735 R736
Binding residue
(residue number reindexed from 1)
L28 R29 H85 R86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yx0, PDBe:6yx0, PDBj:6yx0
PDBsum6yx0
PubMed34163995
UniProtQ9Y566|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)

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