Structure of PDB 6yx0 Chain B Binding Site BS02
Receptor Information
>6yx0 Chain B (length=112) Species:
9606
(Homo sapiens) [
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GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAKAQTPIEEFTPTPAFPALQ
YLESVDEGGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLM
VKVVMVTRHPDM
Ligand information
Ligand ID
PWQ
InChI
InChI=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+
InChIKey
YBTAMVPSZKNTLP-MDWZMJQESA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
c1cc(ccc1C=NNC(=O)CCC=O)C(=O)O
CACTVS 3.385
OC(=O)c1ccc(cc1)/C=N/NC(=O)CCC=O
OpenEye OEToolkits 2.0.7
c1cc(ccc1/C=N/NC(=O)CCC=O)C(=O)O
CACTVS 3.385
OC(=O)c1ccc(cc1)C=NNC(=O)CCC=O
Formula
C12 H12 N2 O4
Name
4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain
6yx0 Chain D Residue 901 [
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Receptor-Ligand Complex Structure
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PDB
6yx0
Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution
1.57 Å
Binding residue
(original residue number in PDB)
L678 R679 H735 R736
Binding residue
(residue number reindexed from 1)
L28 R29 H85 R86
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:6yx0
,
PDBe:6yx0
,
PDBj:6yx0
PDBsum
6yx0
PubMed
34163995
UniProt
Q9Y566
|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)
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